2. W. Kutzelnigg, R. Mecke
Infrarot-spektroskopische Untersuchungen
an Einschlußverbindungen des Harnstoffes und Thioharnstoffes.
Z. Anal. Chem.
170, 144 (1959)
3. W. Kutzelnigg, G. Nonnenmacher, R. Mecke
Zur KBr-Preßtechnik in
der IR-Spektroskopie.
Chem. Ber. 93, 1279 (1960)
4. W. Kutzelnigg, R. Mecke, B. Schrader, F. Nerdel, G.
Kresse
Die Schwingungsspektren des Harnstoff-Moleküls, des
Harnstoff-Kristalls und des Wirtsgitters der
Harnstoff-Einschlußverbindungen.
Z. Elektrochem. 65, 109 (1961)
5. W. Kutzelnigg, R. Mecke
Spektroskopische Untersuchungen an
organischen Ionen. I. Das Schwingungsspektrum des Acetamidinium- und des
N-d4-Acetamidinium-Ions.
Spektrochim. Acta 16 (1960)
6. W. Kutzelnigg, R. Mecke
Spektroskopische Untersuchungen an
organischen Ionen. II. Das Infrarot-Spektrum des Guanidinium-Ions in
verschiedenen Salzen.
Spektrochim. Acta 16, 1225 (1960)
7. W. Kutzelnigg, R. Mecke
Spektroskopische Untersuchungen an
organischen Ionen. III. Das Infrarot-Spektrum und die Struktur des
Thioharnstoff-Kations (Thiouronium-Ions), des S-Methyl-Thiouronium-Ions, des
Thioacetamid-Kations und des Thioacetamic-Kupfer (I)
Chlorid-Komplexes.
Spektrochim. Acta 17, 530 (1961)
8. W. Kutzelnigg, R. Mecke
Spektroskopische Untersuchungen an
organischen Ionen. IV. Die Struktur und das Schwingungsspektrum des
Harnstoff-Kations in normalen und anomalen Salzen.
Chem. Ber. 94,
1706 (1961)
9. W. Kutzelnigg, R. Mecke
Spektroskopische Untersuchungen an
organischen Ionen. V. Die Struktur der Salze des
Acetamids.
Spektrochim. Acta 18, 549 (1962)
10. W. Kutzelnigg, R. Mecke
Über die Harnstoff-Adduktbildung
stellungsisomerer n-Alkanderivate.
Chem. Ber. 95, 1561 (1962)
11. Übungen in der Interpretation und Zuordnung von Infrarot-Spektren von W. Lüttke unter der Mitarbeit von H. Spiesecke und W. Kutzelnigg. Unveröffentlichte Ausarbeitung, die bei den Einführungskursen in die IR-Spektroskopie des Freiburger Instituts für Physikalische Chemie in den Jahren 1958-1962 regelmäßig benutzt wurde.
12. W. Kutzelnigg
Zur Verwendung der vollständigen
Laguerre-Funktionen bei quantenchemischen Rechnungen.
Theoret. Chim. Acta
1, 257 (1963)
13. W.Kutzelnigg
Die Lösung des quantenmechanischen
Zweielektronenproblems durch unmittelbare Bestimmung der natürlichen
Einelektronenfunktionen. I. Theorie.
Theoret. Chim. Acta 1, 327
(1963)
14. W. Kutzelnigg
Resolution du problem à deux electrons en
mécanique par determination directe des orbitales naturelles. II.
Application aux états fondamentaux de l'helium et des ions
isoelectroniques.
Theoret. Chim. Acta 1, 343 (1963)
15.W. Kutzelnigg
Über die Symmetrie-Eigenschaften der reduzierten
Dichtematrizen.
Z. Naturforsch. 18a, 1058 (1963)
16. W. Kutzelnigg
Direct Determination of Natural
Orbitals and Natural Expansion Coefficients of Many Electron Wave Functions. I.
Natural Orbitals in the Geminal Product Approximation.
J. Chem. Phys.
40, 3640 (1964)
17. W. Kutzelnigg
Zur Scheibeschen Regel und zur Theorie der
Rydberg-Serien von Atomen und Molekülen (Kurzbericht über einen Vortrag auf der
Bunsentagung in Berlin, (1964).
Ber. Bunsenges. Phys. Chem. 68, 902
(1964)
18. W. Kutzelnigg, V.H.. Smith
On different criteria for the best
independent-particle model approximation.
J. Chem. Phys. 41, 896
(1964)
19. W. Kutzelnigg, V.H.. Smith
Lower bounds for the eigenvalues of
first-order density matrices.
J. Chem. Phys. 42, 2791 (1965)
20. W. Kutzelnigg
On the validity of the electron pair
approximation for the beryllium ground state.
Theoret. Chim. Acta 3,
241 (1965)
21. W. Kutzelnigg, V.H.S. Smith
The independent-particle model for
many-electron systems. I. Comparison of different independent particle
model approximations.
Preprint No. 130, July 15, 1964, Quantum Chemistry
Group, Uppsala
22. V.H.S. Smith, W. Kutzelnigg
The independent-particle model for
many-electron systems. II. Symmetry properties and criteria for the
validity of the independent particle model.
Preprint No. 138, Nov. 1, 1964,
Quantum Chemistry Group, Uppsala
23. W. Kutzelnigg
Methoden und Erkenntnisse der Quantenchemie. I.
Theoretisch-physikalische Grundlagen.
Angew. Chem. 78, 789 (1966);
dto. Intern. Edition 5, 823 (1966)
24. W. Kutzelnigg
Zur Behandlung der Bindungsalternierung als
Störung in der Hückelschen MO-Theorie.
Theoret. Chim. Acta 4, 417
(1968)
25. R. Ahlrichs, W. Kutzelnigg, W.A. Bingel
On the solution of the
quantum mechanical two-electron problem by direct calculation of the natural
orbitals.III. Refined treatment of the helium-atom and the helium-like
ions.
Theoret. Chim. Acta 5, 289 (1966)
26. R. Ahlrichs, W. Kutzelnigg, W.A. Bingel
On the solution of the
quantum mechanical two-electron problem by direct calculation of the natural
orbitals. IV. Application to the ground state of the hydrogen molecule in
a one-center expansion.
Theoret. Chim. Acta 5, 305 (1966)
27. V. Staemmler, W. Kutzelnigg
Die horizontale Korrelation in
pi-Elektronensystemen und ihre Beschreibung durch Elektronenpaarfunktionen.
I. Das Butadien.
Theoret. Chim. Acta 9, 67 (1967)
28. W. Kutzelnigg, R. Ahlrichs, I. Labile-Iskender, V. Staemmler, W.A.
Bingel
The Hartree-Fock and the correlation energies of the
H3+ ion and their dependence on the nuclear
configuration.
Chem. Phys. Letters 1, 447 (1967)
29. W. Kutzelnigg
Zur Theorie der Ringöffnung des
Cyclopropylkations.
Tetrahedron Letters 49, 4965 (1967)
30. R. Ahlrichs, W. Kutzelnigg
Direct calculation of
approximate natural orbitals and natural expansion coefficients of atomic and
molecular electronic wavefunctions. II. Decoupling of the pair equations and
calculation of the pair correlation energies for the Be and LiH ground
states.
J. Chem. Phys. 48, 1819 (1968)
31. R. Ahlrichs, W. Kutzelnigg
Ab initio calculations on small
hydrides including electron correlation. I. The BeH2 molecule
in its ground state.
Theoret. Chim. Acta 10, 377 (1968)
32. R. Ahlrichs, W. Kutzelnigg
Ab initio calculations on small
hydrides including electron correlation. II. Preliminary results for the
CH4 ground state.
Chem. Phys. Letters 1, 651 (1968)
33. R. McWeeny, W. Kutzelnigg
Symmetry properties of natural
orbitals and geminals. I. Construction of spin- and symmetry-adapted
functions.
Int. J. Quant. Chem. 2, 187 (1968)
34. W. Kutzelnigg, V.H. Smith
Open and closed shell states in
few-particle quantum mechanics. I. Definitions.
Int. J. Quant. Chem.
2, 531 (1968)
35. V.H.S. Smith, W. Kutzelnigg
Open and closed shell states in few
particle quantum mechanics. II. Classification of atomic states.
Int.
J. Quant. Chem. 2, 553 (1968)
36 W. Kutzelnigg, G. Del Re, G. Berthier
Correlation
coefficients for electronic wave functions.
Phys. Rev. 172, 49
(1968)
37. W. Kutzelnigg, R.J. Koch, W.A. Bingel
Simulation of the
influence of the core electrons by a pseudopotential. I. Atoms with one
and two valence electrons.
Phys. Chem. Letters 2, 197 (1968)
38. W. Kutzelnigg
A relation between the angular moments of natural
orbitals and natural geminals.
Chem. Phys. Letters 4, 449 (1969)
39. W.A. Bingel, R.J. Koch, W. Kutzelnigg
Simulation of the
influence of core electrons by a pseudopotential. II. Applications to
some molecules with two and three atoms.
Acta Phys. Hung 27, 323
(1969)
40. W. Kutzelnigg
Simulation of the influence of the core
electrons by a pseudopotential. III. Calculation of the van der Waals force
between alkali atoms.
Chem. Phys. Letters 4, 435 (1969)
41. W.A. Bingel, W. Kutzelnigg
Symmetry properties of reduced
density matrices and natural p-states.
Adv. Quant. Chem. 5, 201
(1970)
42. V. Dyczmons, V. Staemmler, W. Kutzelnigg
Near
Hartree-Fock energy and equilibrium geometry of
CH5+.
Chem. Phys. Letters 5, 361 (1970)
43. M. Gelus, W. Kutzelnigg
Potential curve of
Li2 ground state for large internuclear distances. A contribution to
the understanding of interatomic forces.
Chem. Phys. Letters 7,
296 (1970)
44. M. Gelus, R. Ahlrichs, V. Staemmler, W.
Kutzelnigg
Origin of the dimerization energy of BH3 to
B2H6.
Chem. Phys. Letters 7, 503 (1970)
45. W. Kutzelnigg
Molecular calculations including electron
correlation,
in: Selected Topics in Molecular Physics, E. Clementi ed.,
Verlag Chemie, Weinheim 1972
46. W. Kutzelnigg, G. Del Re, G. Berthier
sigma- and pi-electrons
in theoretical organic chemistry.
Fortschr. Chem. Forsch. 22, 1 (1971)
47. M. Gelus, R. Ahlrichs, V. Staemmler, W. Kutzelnigg
Ab initio
calculations of small hydrides including electron correlation.VI. Study
of the correlation energy of the BH ground state and ist dependence on the
internuclear distance.
Theoret. Chim. Acta 21, 63 (1971)
48. W. Kutzelnigg
Potential curve of the lowest triplet
state of Li2.
Chem. Phys. Letters 13, 5 (1972)
49. M. Gelus, W. Kutzelnigg
Ab-initio calculations on small
hydrides including electron correlation. VIII. Harmonic force constants
and vibration frequencies of BH3.
Theoret. Chim. Acta 28,
103 (1973)
50. W. Kutzelnigg, V. Staemmler, C. Hoheisel
Potential hypersurface
for the system Li+/ H2.
Chem. Phys. 1, 27 (1973)
51. W. Kutzelnigg
Electron correlation and electron pair
theories.
Fortschr. Chem. Forsch. 41, 31 (1973)
52a. W. Kutzelnigg
Was ist chemische
Bindung?
Angew. Chem. 85, 551 (1973)
52b. W. Kutzelnigg
The physical mechanism of the chemical
bond.
Angew. Chem. Int. Ed. 12, 546 (1973)
53. F. Driessler, R. Ahlrichs, V. Staemmler, W.
Kutzelnigg
Ab-initio calculations on small hydrides including electron
correlation. XI. Equilibrium geometries and other properties of NH3,
CH3+ and CH3-, and inversion barrier
of CH3-.
Theoret. Chim. Acta 30, 315 (1973)
54. V. Dyczmons, W. Kutzelnigg
Ab-initio calculations of small
hydrides including electron correlation. XII. The ions
CH5+ and CH5-.
Theoret. Chim.
Acta 33, 239 (1974)
55. B. Zurawski, R. Ahlrichs, W. Kutzelnigg
Have the ions
C2H3+ and
C2H5+ classical or non-classical
structure.
Chem. Phys. Lett. 21, 309 (1973)
56. B. Zurawski, W. Kutzelnigg
Electron correlation and the
rotational barrier of ethane.
Bull. Acad. Polon. Sci. 12, 361 (1974)
57. B. Tsapline, W. Kutzelnigg
Interaction potential for
He/H2 including the region of the van-der-Waals minimum.
Chem.
Phys. Lett. 23, 173 (1973)
58. F. Keil, W. Kutzelnigg
The chemical bond in
phosphoranes. Comperative ab initio study of PH33F2 and
the hypothetical molecules NH3F2 and
PH5.
Amer. Chem. Soc.97, 3623 (1975)
59. R. Ahlrichs, H. Lischka, V. Staemmler, W.
Kutzelnigg
PNO-CI (pair natural orbital configuration interaction) and
CEPA-PNO (coupled electron pair approximation with pair natural orbitals)
calculations of molecular systems. I. Outline of the method for closed shell
states.
J. Chem. Phys. 62, 1225 (1975)
60. R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, W.
Kutzelnigg
PNO-CI (pair natural orbital configuration interaction) and
CEPA-PNO (coupled electron pair approximation with pair natural orbitals)
calculations of molecular systems. II. The molecules BeH2, BH,
BH3, CH4, CH3-, NH3
(planar and pyramidal), H2O, OH3+, HF and the
Ne atom.
J. Chem. Phys. 62, 1235 (1975)
61. R. Ahlrichs, F. Keil, H. Lischka, W. Kutzelnigg
PNO-CI (pair
natural orbital configuration interaction) and CEPA-PNO (coupled electron pair
approximation with pair natural orbitals) calculations of molecular systems.
III. The molecules MgH2 , AlH3, SiH4,
PH3(planar and pyramidal), H2S, HCl and the Ar atom.
J.
Chem. Phys. 63, 455 (1975)
62. R. Ahlrichs, H. Lischka, B. Zurawski, W. Kutzelnigg
PNO-CI
(pair natural orbital configuration interaction) and CEPA-PNO (coupled electron
pair approximation with pair natural orbitals) calculations of molecular
systems. IV. The molecules N2, F2,
C2H2, C2H4 and
C2H6.
J. Chem. Phys. 63, 4685 (1975)
63. W. Kutzelnigg
Localization and correlation.
in: Localization
and delocalization in quantum chemistry, I, p. 143, O. Chalvet et al.
ed., Reidel, Dordrecht 1975
64. W. Kutzelnigg
Note on the perturbation theory of
electron correlation.
Chem. Phys. Lett. 35, 283 (1975)
65. F. Maeder, W. Kutzelnigg
Ab initio calculation of
van-der-Waals constants (C6, C8, C10) for two
valence-electron atoms, including correlation effects.
Chem. Phys. Lett.
37, 285 (1976)
66. C. Hoheisel, W. Kutzelnigg
Ab initio calculation including
electron correlation of the structure and binding energy of BH5 and
B2H7-.
J. Am. Chem. Soc. 97, 6970
(1975)
67. F. Driessler, W. Kutzelnigg
Analysis of the chemical bond.
I. Binding energy of the MO-LCAO scheme with an approximate correction
for left-right correlation, and its physical fragmentation.
Theoret. Chim.
Acta 43, 1 (1976)
68. W. Kutzelnigg, F. Driessler
Analysis of the chemical
bond. II. Examination of some semi-empirical methods.
Theoret. Chim. Acta
43, 307 (1977)
69. W. Kutzelnigg
Quantum chemical studies of CO, CS and related
double bonds.
Pure Appl. Chem. 49, 981 (1977)
70. W. Kutzelnigg
Quantum chemical calculation of intermolecular
potentials, mainly of van der Waals type.
Farad. Disc. of the Chem. Soc.
62, 185 (1977)
71. B. Zurawski, W. Kutzelnigg
Ab initio calculation of
the reaction path for the addition of singlet (1A1)
methylene to ethylene.
J. Am. Chem. Soc. 100, 2654 (1978)
72. W. Kutzelnigg, A. Meunier, B. Levy, G. Berthier
On the
dependence of the energy obtained from a CI limited to double substitutions on
the number of electrons.
Int. J. Quant. Chem., XII, 777 (1977)
73. W. Kutzelnigg
Conditions for the existence of the
'primitive function' in 'exchange perturbation theory'.
Chem. Phys.
28, 293 (1978)
74. W. Kutzelnigg
The asymptotic behaviour of the
primitive function of different 'symmetry-adapted' perturbation schemes for the
H2+ ground state.
Int. J. Quant. Chem. 14,
101 (1978)
75. W. Kutzelnigg
One-term approximations to oscillator
strength sums.
J. Chem. Phys. 68, 4752 (1978)
76. W. Kutzelnigg, F. Maeder
Natural states of interacting systems
and their use for the calculation of intermolecular forces. I. General
theory of the natural states of interacting systems.
Chemical Physics
32, 451 (1978)
77. F. Maeder, W. Kutzelnigg
Natural states of
interacting systems and their use for the calculations of intermolecular forces.
II. Natural states in the asymptotic 1/R expansion.
Chemical Physics
32, 457 (1978)
78. W. Kutzelnigg, F. Maeder
Natural states of interacting systems
and their use for the calculations of intermolecular forces. III. One
term approximations of oscillator strength sums and dynamic
polarizabilities.
Chemical Physics 35, 397 (1978)
79. F. Maeder, W. Kutzelnigg
Natural states of
interacting systems and their use for the calculations of intermolecular forces.
IV. Calculations of van-der Waals coefficients between one- and two valence
electron atoms in their ground states, as well as of polarizabilities,
oscillator strength sums and related quantities, including correlation
effects.
Chemical Physics 42, 95 (1979)
80. H. Wallmeier, W. Kutzelnigg
Nature of the semipolar
XO bond. Comparative ab initio study of H3NO, H2NOH,
H3PO, H2POH, H2P(O)F, H2SO, HSOH,
HClO, ArO, and related molecules.
J. Am. Chem. Soc. 101, 2804
(1979)
81. H. Wallmeier, J. Wasilewski, W. Kutzelnigg
Equilibrium
structure and harmonic force field of the known PH3 and the unknown
PH5.
Theoret. Chim. Acta 51, 261 (1979)
82. W. Kutzelnigg
Generalized k-particle Brillouin
conditions and their use for the construction of correlated electronic wave
functions.
Chem. Phys. Letters 64, 383 (1979)
83. W. Kutzelnigg
New derivation and a k-particle
generalization of SCF-type theories.
Int. J. Quant. Chem. 18, 3 (1980)
84. R. Jaquet, V. Staemmler, W. Kutzelnigg
Ab initio study,
including electron correlation, of the electronic structures, the dipole
moments, the static polarizabilities and of the harmonic force fields of H2CO,
H2CS and H2SiO.
Theoret. Chim. Acta 54, 205 (1980)
85. H. Reitz, W. Kutzelnigg
Direct calculation of energy
differences by a common unitary transformation of two model states, with
application to ionization potentials.
Chem. Phys. Lett. 66, 111
(1979)
86. W. Kutzelnigg
The primitive wave function in the
theory of intermolecular interactions.
J. Chem. Phys. 73, 343
(1980)
87. W. Meyer, P.C. Hariharan, W. Kutzelnigg
Refined ab
initio calculation of the potential energy surface of the He-H2
interaction with special emphasis to the region of the van der Waals
minimum.
J. Chem. Phys. 73, 1880 (1980)
88. W. Kutzelnigg
Theories of magnetic susceptibilities
and NMR chemical shifts in terms of localized quantities.
Israel J. Chem.
19, 193 (1980)
89. H. Wallmeier, W. Kutzelnigg
Use of the squared Dirac
operator in variational relativistic calculations.
Chem. Phys. Lett.
78, 341 (1981)
90. W. Kutzelnigg
La liaison chimique dans les molecules a elements
lourds des groupes principaux.
Journal de Chimie Physique 78, 295
(1981)
91. S. Koch W. Kutzelnigg
Comparison of CEPA and CP-MET
methods.
Theoret. Chim. Acta 59, 387 (1981)
92. W. Kutzelnigg
Fock space perturbation
theory.
Chem. Phys. Lett. 83, 156 (1981)
93. J. Wasilewski, W. Kutzelnigg
Theoretical study of the reaction
PH5 to PH3+H2.
J. Am. Chem. Soc. 104,
953 (1982)
94. M. Schindler, W. Kutzelnigg
Theory of magnetic
susceptibilities and NMR chemical shifts in terms of localized quantities. II.
Application to some simple molecules.
J. Chem. Phys. 76, 1919
(1981)
95. W. Kutzelnigg
Quantum chemistry in Fock space. I. The
universal wave and energy operator.
J. Chem. Phys. 77, 3081 (1982)
96. W. Kutzelnigg, W.H.E. Schwarz
Formation of the
chemical bond and orbital contraction.
Physical Review A26, 2361
(1982)
97. M. Schindler, W. Kutzelnigg
Theory of magnetic
susceptibilities and NMR chemical shifts in terms of localized quantities. 3.
Application to hydrocarbons and other organic molecules.
J. Am. Chem.
Soc. 105, 1360 (1983)
98. M. Schindler, W. Kutzelnigg
Theory of magnetic susceptibilities
and NMR chemical shifts in terms of localized quantities. 4. Some small
molecules with multiple bonds (N2, HCN, CO,
C2H2 , CO2, N2O, O3,
FNO)
Mol. Phys. 48, 781 (1983)
99. W. Kutzelnigg
Basis set expansion of the Dirac
operator without variational collapse.
Int. J. Quant. Chem. 25,
107 (1984)
100. W. Kutzelnigg, S. Koch
Quantum chemistry in Fock
space. II. Effective Hamiltonians in Fock space.
J. Chem. Phys.
79, 4315 (1983)
101. H. Wallmeier, W. Kutzelnigg
Basis sets expansion of the Dirac
equation without variational collapse. Numerical test of the forth-back
free-particle Foldy-Wouthuysen (FB-FP-FW) transformation.
Phys. Rev.
A28, 3092 (1983)
102. W. Kutzelnigg
The hypothetical PH5
molecule and its reaction to PH3+H2.
In: Energy
storage and redistribution in molecules, ed. by J. Hinze, p. 203, Plenum Press
1983
103. W. Kutzenigg
Quantum chemistry in Fock space. III.
Particle-hole formalism.
J. Chem. Phys. 80, 822 (1984)
104. W. Kutzelnigg
Quantum chemistry in Fock space. IV. The
treatment of permutational symmetry. Spinfree diagrams with symmetrized
vertices.
J. Chem. Phys. 82, 4166(1985)
105. A.J. Beeler, A.M. Orendt, D.M. Grant, P.W. Cutts, J. Michl, K.W.
Zilm, J.W. Downing, J.C. Facelli, M. Schindler, W. Kutzelnigg
Low
temperature 13C magnetic resonance in solids. 3. Linear and pseudolinear
molecules.
J. Am. Chem. Soc. 106, 7672 (1984)
106. W. Kutzelnigg
A direct access to many-body perturbation
theory.
In: Recent progress in many body theories, edited by H. Kümmel and
M.L. Ristig, Lecture Notes in Physics, Springer Verlag 1984, Vol. 198
107a. W. Kutzelnigg
Die chemische Bindung bei den höheren
Hauptgruppenelementen.
Angew. Chem. 96, 262 (1984)
107b. W. Kutzelnigg
Chemical bonding in higher main group
elements.
Angew. Chem. Int. Ed. Eng. 23, 272 (1984)
108. W. Kutzelnigg
r12 -dependent terms
in the wave function as closed sums of partial wave amplitudes for large
l.
Theoret. Chim. Acta 68, 445 (1985)
109. W. Klopper, W. Kutzelnigg
Gaussian basis sets and
the nuclear cusp problem.
J. Mol. Struct. Theochem. 135, 339
(1986)
110. A.M. Orendt, J.C. Facelli, D.M. Grant, J. Michl, F.H. Walker, W.P.
Dailey, S.T. Waddell, K.B. Wiberg, M. Schindler, W. Kutzelnigg
Low
temperature 13C NMR Magnetic Resonance in Solids. 4. Cyclopropane,
Bicyclo[1.1.0]Butane and [1.1.1]Propellane.
Theoret. Chim. Acta 68,
421 (1985)
111. W. Kutzelnigg, M. Schindler, W. Klopper, S. Koch, U.
Meier
Experiences with the Cyber 205 for quantum chemical
calculations.
Supercomputer Simulations in Chemistry, edited by M. Dupuis,
Lecture Notes in Chemistry, Vol. 44, 1986
112. W. Kutzelnigg, H. Reitz, S. Durmaz, S. Koch
Direct
calculations of energy differences, such as ionization potentials.
Proc.
Indian Acad. Sci. (Chem. Sci.) 96, 177 (1986)
113. W. Kutzelnigg, D. Mukherjee, S. Koch
Connected
diagram expansions of effective Hamiltonians in incomplete model spaces. I.
Quasicomplete and isolated incomplete model spaces.
J. Chem. Phys.
87(10), 5902 (1987)
114. D. Mukherjee, W. Kutzelnigg, S. Koch
Connected diagram
expansion of effective Hamiltonians in incomplete model spaces. II. The
general incomplete model space.
J. Chem. Phys. 87(10), 5911 (1987)
115. U. Fleischer, M. Schindler, W. Kutzelnigg
Magnetic Properties
in Terms of Localized Quantities. VI. Small Hydrides, Fluorides and
Homonuclear Molecules of Phosphorus and Silicon.
J. Chem. Phys.
86(11), 6337 (1987)
116. W. Klopper, W. Kutzelnigg
Møller-Plesset
calculations taking care of the correlation cusp.
Chem. Phys. Lett.
134, 17 (1987)
117. W. Kutzelnigg
The relativistic many body problem in molecular
theory.
Physica Scripta 36, 416 (1987)
118. W. Kutzelnigg
Origin and meaning of the Fermi
contact interaction.
Theoret. Chim. Acta 73, 173 (1988)
119. U. Landscheid, W. Kutzelnigg
On the accuracy of conventional
calculations of potential energy surfaces.
Coll. Czech. Chem. Comm.
53, 1953 (1988)
120. W. Kutzelnigg
Orthogonal and non-orthogonal
hybrids.
J. Mol. Struct. (Theochem) 169, 403 (1988)
121. W. Kutzelnigg
Present and future trends in quantum chemical
calculations.
J. Mol. Struct. (Theochem.) 181, 33 (1988)
122. W. Kutzelnigg
Perturbation theory of relativistic
corrections. I. The non-relativistic limit of the Dirac equation and a direct
perturbation expansion.
Z. Phys. D 11, 15 (1989)
123. W. Kutzelnigg
Quantum chemistry in Fock space.
in: D.
Mukherjee (Ed.), Aspects of Many Body Effects in Molecules and Extended Systems,
Lecture Notes in Chemsitry, Vol. 50, Springer, Berlin 1989
124. W. Kutzelnigg
Generalization of Kato's cusp
condition to the relativistic case.
in: D. Mukherjee (Ed.), Aspects of
Many Body Effects in Molecules and Extended Systems, lecture Notes in Chemistry,
Vol. 50, Springer, Berlin 1989
125. W. Kutzelnigg, D. Mukherjee
Time-independent theory
of one-particle Greens' Functions.
J. Chem. Phys. 90, 5578 (1989)
126. D. Mukherjee, W. Kutzelnigg
An Effective Hamiltonian Formalism
for Propagators in Fock Space: Connection with Effective Hamiltonian Approach
for Energy Differences,
in: U. Kaldor ed. 'Many-Body Methods in Quantum
Chemistry', Lecture Notes in Chemistry 52, p. .... Springer Berlin 1989
127. W. Klopper, W. Kutzelnigg
Wave functions that take care of the
correlation cusp.
in: Quantum chemistry - Basis Aspects, Actual Trends.
Proceedings of an international workshop on quantum chemistry, Girona, Spain,
13-18 June 1988, R. Carbo (Ed.), Studies in Physical and Theoretical Chemistry,
Vol. 62, 45-57, 1989 Elsevier Science Publ., Amsterdam
128. W. Kutzelnigg, W. Klopper
Møller-Plesset calculations with
explicitly correlated wave functions.
in: Numerical determination of the
electronic structure of atoms, diatomic and polyatomic molecules. M.
Defranceschi and J. Delhalle (Ed.), Proceedings of the NATO advanced research
workshop, Versailles, France 17-22 April 1988, Kluwer, Dordrecht 1989, p. 289
129. W. Kutzelnigg
Perturbation theory of relativistic
effects.
in: Quantum chemistry - Basis Aspects, Actual Trends, Proceedings of
an International Workshop on Quantum Chemistry, Girona, Spain, 13-18 June, R.
Carbo (Ed.), Studies in Physical and Theoretical Chemistry, Vol. 62, 275-289,
1989 Elsevier Science Publ. Amsterdam
130. W. Kutzelnigg
Ab initio calculations of molecular
properties.
J. Mol. Struct. (Theochem.) 202, 11 (1989)
131. M. Bremer, K. Schötz, P.v.R. Schleyer, U. Fleischer, M.
Schindler, W. Kutzelnigg, W. Koch, P. Pulay
Das
7-Norbornadienylkation: die NMR/IGLO-Bestätigung seiner mit ab-initio Methoden
berechneten Struktur.
Angew. Chem. 101, 1063 (1989), Angew. Chem.
Int. Ed. Engl. 28, 1042 (1989)
132. W. Kutzelnigg
Perturbation theory of relativistic
corrections. II. Analysis and classification of known and other possible
methods.
Z. Phys. D 15, 27 (1990)
133. W. Klopper, W. Kutzelnigg
MP2-R12 Calculations on the relative
Stability of Carbocations.
J. Phys. Chem. 94, 5625 (1990)
134. W. Kutzelnigg
The Physical Origin of the Chemical
Bond.
in: The Concept of the Chemical Bond, Ed. Z.B. Maksic, Springer
Berlin/Heidelberg 1990
135. W. Kutzelnigg, U. Fleischer, M. Schindler
The
IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and
Magnetic Susceptibilities.
in: NMR Basic Principles and Progress, Vol.
213, p. 165-262, Springer Verlag, Berlin/Heidelberg 1991
136. W. Kutzelnigg, W. Klopper
Wave functions with terms
linear in the interelectronic coordinates to take care of the correlation cusp.
I. General theory.
J. Chem. Phys. 94, 1985 (1991)
137. V. Termath, W. Klopper, W. Kutzelnigg
Wave functions
with terms linear in the interelectronic coordinates to take care of the
correlation cusp. II. Second-order Møller-Plesset (MP2-R12) calculations on
closed-shell atoms.
J. Chem. Phys. 94, 2002 (1991)
138. W. Klopper, W. Kutzelnigg
Wave functions with terms
linear in the interelectronic coordinates to take care of the correlation cusp.
III. Second-order Møller-Plesset (MP2-R12) calculations on molecules of first
two atoms.
J. Chem. Phys. 94, 2020 (1991)
139. W. Klopper, R. Röhse,W. Kutzelnigg
CID and CEPA calculations
with linear r_12 terms.
Chem. Phys. Lett. 178, 455 (1991)
140. B. Bühl, N.J.R. Eikema Hommes, P. v.R. Schleyer, U. Fleischer, W.
Kutzelnigg
Applications and Evaluations of IGLO Chemical Shift
Calculations for Organolithium Compounds.
J. Am. Chem. Soc. 113, 2459
(1991)
141. W. Kutzelnigg
Error analysis and improvements of
coupled-cluster theory.
Theoret. Chim. Acta 80, 349 (1991)
142. W. Kutzelnigg
The many-body perturbation theory of
Brueckner and Goldstone.
in: Applied Many-Body Methods in Spectroscopy
and Electronic Structure. D. Mukherjee, ed., Plenum, New York 1992
143. F. Schmitz, W. Kutzelnigg
Quantenchemische Untersuchungen zum
Problem stereochemisch aktiver Elektronenpaare.
in: Unkonventionelle
Wechselwirkungen in der Chemie methodischer Elemente. Forschungsbericht Deutsche
Forschungsgemeinschaft, VCH 1992
144. W. Kutzelnigg, J.D. Morgan III
Rates of convergence
of the partial-wave expansions of atomic correlation energies.
J. Chem.
Phys. 96, 4484 (1992)
145. W. Kutzelnigg
Does the polarization approximation
converge for large R to a primitive or a symmetry-adapted
wavefunction?
Chem. Phys. Letters 195, 77 (1992)
146. W. Kutzelnigg
Stationary perturbation theory. I.
Survey of basic concepts.
Theoret. Chim. Acta 83, 263 (1992)
147. W. Kutzelnigg, Ch. van Wüllen, U. Fleischer, R. Franke, T. v.
Mourik
The IGLO method. Recent developments.
in: Magnetic Shieldings
and Molecular Structure. NATO ASI Series, ed. J.A. Tossel, Kluwer, 1993
148. R. Franke, W. Kutzelnigg
Perturbative relativistic
calculations for one-electron systems in a Gaussian basis.
Chem. Phys.
Letters 199, 561 (1992)
149. J. Noga, W. Kutzelnigg, W. Klopper
CC-R12, a correlation-cusp
corrected coupled cluster method with a pilot application to the Be2 potential
curve.
Chem. Phys. Letters 199, 497 (1992)
150. W. Kutzelnigg
Stationary perturbation theory. II.
Electron correlation and correlation effects on properties.
Theoret.
Chim. Acta 86, 41 (1993)
151. Ch. van Wüllen, W. Kutzelnigg
The MC-IGLO
method.
Chem. Phys. Letters 205, 563 (1993)
152. J. D. Morgan III, W. Kutzelnigg
Hund's rules, the
alternating rule, and symmetry holes.
J. Phys. Chem. 97, 2425
(1993)
153. M. Jansen, F. Frick, W. Hoffbauer, A.R. Grimmer, U. Fleischer, W.
Kutzelnigg
Bestimmung der Tensoren der 31P-chemischen
Verschiebung von P4O6Sn mit n=O-4 und ihre
Beziehungen zur Struktur.
Naturwiss. 80, 465 (1993)
154. R. Röhse, W. Klopper, W. Kutzelnigg
Configuration
interaction calculations with terms linear in the interelectronic coordinate for
the ground state of H3+. A benchmark study.
J.
Chem. Phys. 99, 8830 (1993)
155. U. Fleischer, W. Kutzelnigg, A. Bleiber, J. Sauer
1H NMR
chemical Shift and Intrinsic Acidity of Hydroxyl Groups. Ab Initio Calculations
on Catalytically Active Sites and Gas-Phase Molecules.
J. Am. Chem. Soc.
115, 7833 (1993)
156. W. Kutzelnigg, Ch. van Wüllen
The IGLO Method. Ab-initio
Calculation of Magnetic Susceptibilities and NMR Shielding Tensors (Chemical
Shifts).
in: Methods and Techniques in Computational Chemistry: METECC-94,
Vol. B, E. Clementi ed. STEF, Cagliari 1993, S. 383
157. U. Fleischer, W. Kutzelnigg
IGLO Calculations of Phosphorus
NMR Chemical Shifts.
in: Phosphorus, Sulfur, and Silicon Relat. Elem.
77, 657 (1993)
158. R. Born, H.W. Spiess, U. Fleischer, M. Schindler, W.
Kutzelnigg
Conformational Effects on 13C-NMR Chemical Shifts
of an Amorphous Polymer: An ab intio study by the IGLO method.
Macromolecules
27, 1500 (1994)
159. U. Fleischer, W. Kutzelnigg, P. Lazzeretti, V.
Mühlenkamp
IGLO study of benzene and some of its isomers and related
molecules. Search for evidence of the ring-current model.
J. Am. Chem.
Soc. 116, 5298 (1994)
160. W. Kutzelnigg
Theory of the expansion of wave
functions in a Gaussian basis.
Int. J. Quant. Chem. 51, 447 (1994)
161. W. Kutzelnigg, R. Franke, E. Ottschofski, W.
Klopper
Relativistic Hartree-Fock based on direct perturbation
theory.
in: New Challenges in Computational Quantum Chemsitry. P.C.J. Aerts,
P.S. Bagus and R. Broer ed., The University of Groningen 1994
162. R. Röhse, W. Kutzelnigg, R. Jaquet, W.
Klopper
Potential energy surface of the H3+ ground state in the
neighbourhood of the minimum with microhartree accuracy and vibrational
frequencies derived from it.
J. Chem. Phys. 101, 2231 (1994)
163. K. Krüger, G. Grossmann, U. Fleischer, R. Franke, W.
Kutzelnigg
Ab initio IGLO Calculations of 31P NMR Shielding Tensors of
Thiophosphoryl Compounds. I. Dithiadiphosphetanes and
Dithioxophosphoranes.
Magn. Reson. Chem. 32, 596 (1994)
164. D. Gudat, W. Hoffbauer, E. Niecke, W.W. Schoeller, U. Fleischer, W.
Kutzelnigg
A Phosphorus-31 Solid State NMR Study of Iminophosphines:
Influence of Electronic Structure and Configuration of the Double Bond on
Phosphorus Shielding.
J. Am. Chem. Soc. 116, 7325 (1994)
165. Ch. van Wüllen, U. Fleischer, W. Kutzelnigg
Comment on
'Theoretical calculations of the nuclear magnetic shielding tensors for the
ethylenic carbon atoms in cyclopropenes'.
Mol. Phys. 81, 1373 (1994)
166. J. Noga, W. Kutzelnigg
Coupled cluster theory that
takes care of correlation cusp by inclusion of linear terms in the
interelecronic coordinates.
J. Chem. Phys. 101, 7738 (1994)
167. U. Fleischer and Ch. van Wüllen
IGLO calculations of NMR
chemical shifts in some silicon and phosphorus containing
polycycles.
Phosphorus, Sulfur, and Silicon Relat. Elem. 93-94, 365
(1994)
168. U. Fleischer, K. Krüger, G. Grossmann, W. Kutzelnigg
Nuclear
magnetic shielding tensors in phosphorus containing ring systems.A theoretical
study.
Phosphorus, Sulfur, and Silicon Relat. Elem. 93-94, 217 (1994)
169. M. Bühl, W. Thiel, U. Fleischer, W. Kutzelnigg
Ab Initio
Computations of 77Se NMR Chemical Shifts with the IGLO-SCF, the
GIAO-SCF, and the GIAO-MP2 Methods.
J. Phys. Chem. 99, 4000 (1995)
170. W. Kutzelnigg, E. Ottschofski, R. Franke
Relativistic
Hartree-Fock by means of stationary direct perturbation theory. I.
General theory.
J. Chem. Phys. 102, 1740 (1995)
171. E. Ottschofski, W. Kutzelnigg
Relativistic
Hartree-Fock by means of stationary direct perturbation theory. II. Ground
states of rare gas atoms.
J. Chem. Phys. 102, 1752 (1995)
172. J. Noga, D. Tunega, W. Klopper, W. Kutzelnigg
The performance
of the explicitly correlated coupled cluster method. I. The four-electron
systems Be, Li-, and LiH.
J. Chem. Phys. 103, 309 (1995)
173. M. Quack, W. Kutzelnigg
Molecular Spectroscopy and Molecular
Dynamics: Theory and Experiment.
Ber. Bunsenges. Phys. Chem. 99, 231
(1995)
174. U. Fleischer, F. Frick, A. R. Grimmer, W. Hoffbauer, M. Jansen, W.
Kutzelnigg
31P MAS-NMR an Phosphoroxidsulfiden.
Experimentelle Bestimmung und quantenchemische Berechnung der Tensoren der
chemischen Verschiebung
Z. anorg. allg. Chem. 621, 2012 (1995)
175. W. Kutzelnigg
Convergence of expansions in a Gaussian basis.
in: Strategies and Applications in Quantum Chemistry, ed. M. Defranceschi and Y.
Ellinger,
Kluwer, Dordrecht, 1996
176a. W. Kutzelnigg
Friedrich Hund und die
Chemie
Angew. Chem. 108, 629 (1996)
176b. W. Kutzelnigg
Friedrich Hund and
Chemistry
Angew. Chem. Int. Ed. Engl. 35, 573 (1996)
177. W. Kutzelnigg, J.D. Morgan III
Hund's
rules
Z. Phys. D 36, 197 (1996)
178. Ch. van Wüllen, W. Kutzelnigg
Calculation of nuclear
magnetic resonance shieldings and magnetic susceptibilities using
multiconfigration Hartree-Fock wave functions and local gauge origins
J.
Chem. Phys. 104, 2330 (1996)
179. W. Kutzelnigg
Stationary direct perturbation theory
of relativistic corrections
Phys. Rev. A 54, 1183 (1996)
180. W. Cencek, W. Kutzelnigg
Accurate relativistic
energies of one- and two-electron systems using Gaussian wave
functions
J. Chem. Phys. 105, 5878 (1996)
181. W. Kutzelnigg, U. Fleischer, Ch. van Wüllen
IGLO method for
chemical shift tensor calculations
Encyclopedia of NMR, 1996
182. W. Kutzelnigg, St. Vogtner
Extremal Electron
Pairs
Int. J. Quant. Chem. 60, 235 (1996)
183. M. Kaupp, Ch. van Wüllen, R. Franke, F. Schmitz, W.
Kutzelnigg
The Structure of XeF6 and of Compounds Isoelectronic with
It. A Challenge to Computational Chemistry and to the Qualitative Theory of the
Chemical Bond
J. Am. Chem. Soc. 118, 11939 (1996)
184. H. Müller, W. Kutzelnigg, J. Noga, W. Klopper
CH5+.
The story goes on. An explicitly correlated coupled-cluster study
J.
Chem. Phys. 106, 1863 (1997)
185. E. Ottschofski, W. Kutzenigg
Direct perturbation
theory of relativistic effects for explicitly correlated wave functions. The He
isoelectronic series
J. Chem. Phys. 106, 6634 (1997)
186.W. Kutzelnigg, D. Mukherjee
Normal ordering and
extended Wick theorem for multiconfiguration wave functions
J. Chem.
Phys. 107, 432 (1997)
187. W. Kutzelnigg
The adiabatic approximation. I. The
physical background of the Born-Handy ansatz
Mol. Phys. 90, 909
(1997)
188. J. Noga, W. Klopper, W. Kutzelnigg
CC-R12: An Explicitly
Correlated Coupled-Cluster Theory,
in: 'Recent Advances in Coupled-Cluster
Methods', ed. by R. J. Bartlett, World Scientific, Singapore, p. 1 (1997)
189. W. Cencek, W. Kutzelnigg
Accurate adiabatic correction for
hydrogen molecule using the Born-Handy formula
Chem. Phys. Lett. 266,
383 (1997)
190. H. Müller, W. Kutzelnigg, J. Noga
A CCSD(T)-R12 study of the
ten-electron symstems Ne, F-, HF, H2O,
NH3,NH24+ and CH4
Mol. Phys.
92, 535 (1997)
191. W. Kutzelnigg
Relativistic one-electron Hamiltonians
'for electrons only' and the variational treatment of the Dirac
equation
Chemical Physics 225, 203 (1997)
192. W. Cencek, J. Rychlewski, R. Jaquet, W.
Kutzelnigg
Sub-microhartree accuracy potential energy surface for
H3+ including adiabatic and relativistic effects. I.
Calculation of the potential points
J. Chem. Phys. 180, 2831
(1998)
193. R. Jaquet, W. Cencek, W. Kutzelnigg, J.
Rychlewski
Sub-microhartree accuracy potential energy surface for
H3+ including adiabatic and relativistic effects. II.
Rovibrational analysis for H3+ and
D3+
J. Chem. Phys. 108, 2837 (1998)
194. W. Kutzelnigg and D. Mukherjee
Cumulant expansion
of the reduced density matrices
J. Chem. Phys. 110, 2800 (1999)
195. W. Kutzelnigg
Kann man wissenschaftliche Leistung
messen?
Nachrichten aus Chemie, Technik und Laboratorium, 46, 826
(1998)
196. H. Müller, R. Franke, St. Vogtner, R. Jaquet, W.
Kutzelnigg
Towards spectroscopic accuracy of ab-initio calculations of
vibrational frequencies and related quantities. A case study of the HF
molecule
Theoret. Chem. Acc. 100, 85 (1998)
197. W. Kutzelnigg
Almost variational coupled cluster
theory
Mol. Phys. 94, 65 (1998)
198. W. Kutzelnigg
Effective Hamiltonians for degenerate
and quasi-degenerate direct perturbation theory of relativistic
effects
J. Chem. Phys. 110, 8283 (1999)
199. W. Kutzelnigg and P. von Herigonte
Electron
correlation at the dawn of the 21st century
Adv. Quant. Chem.,
36, 186 (1999)
200. W. Kutzelnigg
Relativistic Corrections to Magnetic
Properties
J. Comp. Chem. 20,1199 (1999)
201. W. Klopper, W. Kutzelnigg, H. Müller, J. Noga, St.
Vogtner
Extremal Electron Pairs. Application to Electron Correlation,
Especially the R12 Method
Topics in Current Chemistry 203, 21 (1999)
202. W. Kutzelnigg
Perspective on 'Quantum Mechanics of
Many-Electron Systems', by P. A. M. Dirac [Proc. Roy. Soc. A123, 714
(1929)]
Theoret. Chem. Acc., 103, 182 (2000)
203. W. Kutzelnigg and W. Liu
Relativistic MCSCF by means
of quasidegenerate direct perturbation theory. I. Theory
J. Chem. Phys,
112, 3540 (2000)
204. W. Liu, W. Kutzelnigg and Ch. van Wüllen
Relativistic MCSCF by
means of quasidegenerate direct perturbation theory. II. Preliminary
applications
J. Chem. Phys, 112, 3559 (2000)
205. W. Kutzelnigg and D. Mukherjee
Direct determination
of the cumulants of the reduced density matrices
Chem. Phys. Letters,
317, 567 (2000)
206. D. Mukherjee and W. Kutzelnigg
Irreducible Brillouin
conditions and contracted Schrödinger equations for n-electron
systems.
J .Chem.Phys. 114, 2047 (2001)