W. Kutzelnigg

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Computational quantum chemistry: A primer

E. Cancès, Y. Maday, C. Bris, 2003 .

Explicitly correlated potential energy surface of , including relativistic and adiabatic corrections

W. Kutzelnigg, R. Jaquet, 2006, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Hund's rules

W. Kutzelnigg, J. D. Morgan, 1996 .

Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules

W. Kutzelnigg, M. Schindler, 1982 .

The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities

Ulrich Fleischer, Michael Schindler, Werner Kutzelnigg, 1990 .

σ and π Electrons in theoretical organic chemistry

G. Del Re, Werner Kutzelnigg, W. Kutzelnigg, 1971 .

Relativistic Hartree–Fock by means of stationary direct perturbation theory. I. General theory

W. Kutzelnigg, R. Franke, Edgar Ottschofski, 1995 .

The adiabatic approximation I. The physical background of the Born-Handy ansatz

W. Kutzelnigg, 1997 .

Calculation of nuclear magnetic resonance shieldings and magnetic susceptibilities using multiconfiguration Hartree–Fock wave functions and local gauge origins

W. Kutzelnigg, C. Wüllen, 1996 .

NMR Chemical Shift Computation: Ab Initio

W. Kutzelnigg, U. Fleischer, C. Wüllen, 2002 .

The MC-IGLO method

W. Kutzelnigg, C. Wüllen, 1993 .

Extremal Electron Pairs — Application to Electron Correlation, Especially the R12 Method

J. Noga, W. Kutzelnigg, W. Klopper, 1999 .

Electron Correlation at the Dawn of The 21st century

W. Kutzelnigg, P. V. Herigonte, 2000 .

Molecular Spectroscopy and Molecular Dynamics: Theory and Experiment

M. Quack, W. Kutzelnigg, 1995 .

Completeness of a kinetically balanced Gaussian basis.

W. Kutzelnigg, 2007, Journal of Chemical Physics.

Perturbative relativistic calculations for one-electron systems in a Gaussian basis

W. Kutzelnigg, R. Franke, 1992 .

Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. III. Systems of noninteracting electrons.

W. Kutzelnigg, D. Mukherjee, 2004, The Journal of chemical physics.

Correlation Coefficients for Electronic Wave Functions

W. Kutzelnigg, G. Re, G. Berthier, 1968 .

Relativistic MCSCF by means of quasidegenerate direct perturbation theory. II. Preliminary applications

Wenjian Liu, W. Kutzelnigg, C. Wüllen, 2000 .

Connected‐diagram expansions of effective Hamiltonians in incomplete model spaces. II. The general incomplete model space

W. Kutzelnigg, D. Mukherjee, S. Koch, 1987 .

Direct calculation of energy differences by a common unitary transformation of two model states, with application to ionization potentials

W. Kutzelnigg, H. Reitz, 1979 .

Near hartree-fock energy and equilibrium geometry of CH+5

W. Kutzelnigg, V. Staemmler, V. Dyczmons, 1970 .

Ab initio calculations of small hydrides including electron correlation

W. Kutzelnigg, M. Gelus, 1973 .

Computed potential hypersurface (including electron correlation) of the system Li+/H2

W. Kutzelnigg, V. Staemmler, C. Hoheisel, 1973 .

Ab-Initio Calculations of Small Hydrides including electron correlation: II. Preliminary results for the CH4 ground state

W. Kutzelnigg, R. Ahlrichs, 1968 .

Low-temperature carbon-13 magnetic resonance in solids. 3. Linear and pseudolinear molecules

W. Kutzelnigg, J. Facelli, J. Michl, 1984 .

Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations

Wenjian Liu, W. Kutzelnigg, Qiming Sun, 2011 .

Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation.

Wenjian Liu, W. Kutzelnigg, 2009, The Journal of chemical physics.

Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis

Wenjian Liu, W. Kutzelnigg, 2008 .

Diamagnetism in relativistic theory

W. Kutzelnigg, 2003 .

Use of the squared dirac operator in variational relativistic calculations

W. Kutzelnigg, H. Wallmeier, 1981 .

Basis-set expansion of the Dirac equation without variational collapse: Numerical test of the forth-back free-particle Foldy-Wouthuysen transformation

W. Kutzelnigg, H. Wallmeier, 1983 .

Irreducible Brillouin conditions and contracted Schrodinger equations for n-electron systems. II. Spin-free formulation

W. Kutzelnigg, D. Mukherjee, 2002 .

Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second‐order Mo/ller–Plesset (MP2‐R12) calculations on molecules of first row atoms

W. Kutzelnigg, W. Klopper, V. Termath, 1991 .

Some comments on the coupled cluster with generalized singles and doubles (CCGSD) ansatz

W. Kutzelnigg, D. Mukherjee, 2004 .

Origin and meaning of the Fermi contact interaction

W. Kutzelnigg, 1988 .

Ab Initio Computation of 77Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods

W. Kutzelnigg, W. Thiel, M. Bühl, 1995 .

Low-temperature carbon-13 magnetic resonance in solids. 3. Linear and pseudolinear molecules

W. Kutzelnigg, J. Facelli, J. Michl, 1984 .

Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities

W. Kutzelnigg, 1982 .

Erratum: Rates of convergence of the partial-wave expansions of atomic correlation energies [J. Chem. Phys. 96, 4484 (1992)]

J. D. Morgan, W. Kutzelnigg, 1992 .

PNO-CI (pair natural-orbital configuration interaction) and CEPA-PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems.

H. Lischka, W. Kutzelnigg, F. Keil, 1975 .

Potential curve of the lowest triplet state of Li2

W. Kutzelnigg, V. Staemmler, M. Gelus, 1972 .

Correlation and Localization

D. L. Cooper, N. H. March, P. Mezey, 1999 .

Orthogonal and non-orthogonal hybrids

W. Kutzelnigg, 1988 .

Time‐independent theory of one‐particle Green’s functions

W. Kutzelnigg, D. Mukherjee, 1989 .

Book Review: Atoms in Molecules. A Quantum Theory. (International Series Monographs on Chemistry, Vol. 22). By R. F. W. Bader

W. Kutzelnigg, 1993 .

Effective Hamiltonians for degenerate and quasidegenerate direct perturbation theory of relativistic effects

W. Kutzelnigg, 1999 .

Ab-initio calculations on small hydrides including electron correlation

W. Kutzelnigg, R. Ahlrichs, F. Driessler, 1973 .

Refined abinitio calculation of the potential energy surface of the He–H2 interaction with special emphasis to the region of the van der Waals minimum

P. C. Hariharan, W. Kutzelnigg, W. Meyer, 1980 .

On the dependence of the energy given by a CI limited to double substitutions with respect to the number of electrons

W. Kutzelnigg, B. Lévy, G. Berthier, 1977 .

Symmetry Properties of Reduced Density Matrices and Natural p-States

W. Kutzelnigg, W. A. Bingel, 1970 .

Open- and closed-shell states in few-particle quantum mechanics. I. Definitions

V. H. Smith, W. Kutzelnigg, 1968 .

On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals

W. Kutzelnigg, R. Ahlrichs, W. A. Bingel, 1966 .

Comment on ‘Theoretical calculations of the nuclear magnetic shielding tensors for the ethylenic carbon atoms in cyclopropenes’

W. Kutzelnigg, U. Fleischer, C. Wüllen, 1994 .

The principle-quantum-number (and the radial-quantum-number) expansion of the correlation energy of two-electron atoms.

W. Kutzelnigg, 2008, Physical chemistry chemical physics : PCCP.

Quantum chemical studies of CO, CS and related double bonds

W. Kutzelnigg, 1977 .

On Different Criteria for the Best Independent‐Particle Model Approximation

V. H. Smith, W. Kutzelnigg, 1964 .

On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals

W. Kutzelnigg, R. Ahlrichs, W. A. Bingel, 1966 .

Lower Bounds for the Eigenvalues of First‐Order Density Matrices

V. H. Smith, W. Kutzelnigg, 1965 .

Simulation of the influence of the core electrons by a pseudopotential I. atoms with one and two valence electrons

R. Koch, W. Kutzelnigg, W. A. Bingel, 1968 .

Interaction potential for He/H2 including the region of the van der waals minimum

W. Kutzelnigg, B. Tsapline, 1973 .

A direct access to many-body perturbation theory

W. Kutzelnigg, 1984 .

Fock space perturbation theory

W. Kutzelnigg, 1981 .

Formation of the chemical bond and orbital contraction

W. Kutzelnigg, W. Schwarz, 1982 .

Equilibrium structure and harmonic force field of the known PH3 and the unknown PH5

W. Kutzelnigg, J. Wasilewski, H. Wallmeier, 1979 .

Have the ions C2H+3 and C2H+5 classical or non-classical structure?

W. Kutzelnigg, R. Ahlrichs, B. Żurawski, 1973 .

Basis set expansion of the dirac operator without variational collapse

W. Kutzelnigg, 1984 .

Magnetic properties in terms of localized quantities. VI. Small hydrides, fluorides, and homonuclear molecules of phosphorus and silicon

W. Kutzelnigg, M. Schindler, U. Fleischer, 1987 .

Toward spectroscopic accuracy of ab initio calculations of vibrational frequencies and related quantities: a case study of the HF molecule

W. Kutzelnigg, R. Franke, R. Jaquet, 1998 .

Perturbation theory of relativistic corrections

W. Kutzelnigg, 1989 .

Response to “Comment on ‘Quasirelativistic theory equivalent to fully relativistic theory’ ” [J. Chem. Phys. 123, 241102 (2005)]

Wenjian Liu, W. Kutzelnigg, 2006 .

Direct Perturbation Theory of Relativistic Effects

W. Kutzelnigg, 2003 .

Relativistic MCSCF by means of quasidegenerate direct perturbation theory. I. Theory

Wenjian Liu, W. Kutzelnigg, 2000 .

Perturbation theory of relativistic corrections

W. Kutzelnigg, 1990 .

Ab initio calculations of small hydrides including electron correlation

W. Kutzelnigg, R. Ahlrichs, V. Staemmler, 1971 .

The hartree-fock and the correlation energies of the H + 3 ion and their dependence on the nuclear configuration

W. Kutzelnigg, R. Ahlrichs, W. A. Bingel, 1967 .

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, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom

H. Lischka, W. Kutzelnigg, R. Ahlrichs, 1975 .

IGLO STUDY OF BENZENE AND SOME OF ITS ISOMERS AND RELATED MOLECULES. SEARCH FOR EVIDENCE OF THE RING CURRENT MODEL

Paolo Lazzeretti, Ulrich Fleischer, Werner Kutzelnigg, 1994 .

Chemical Bonding in Higher Main Group Elements

W. Kutzelnigg, 1984 .

Chemical bond in phosphoranes. Comparative ab initio study of difluorophosphorane phosphorane and the hypothetical molecules nitrogen difluoride trihydride and phosphorane

W. Kutzelnigg, F. Keil, 1975 .

The Physical Mechanism of the Chemical Bond

Werner Kutzelnigg, W. Kutzelnigg, 1973 .

Ab initio IGLO calculations of 31P NMR shielding tensors of thiophosphoryl compounds. I—dithiadiphosphetanes and dithioxophosphoranes

W. Kutzelnigg, R. Franke, K. Krüger, 1994 .

The ‘‘primitive’’ wave function in the theory of intermolecular interactions

W. Kutzelnigg, 1980 .

Potential curve of the Li2 ground state for large internuclear distances. A contribution to the understanding of interatomic forces

W. Kutzelnigg, M. Gelus, 1970 .

Simulation of the influence of the core electrons by a pseudopotential.: III. Calculation of the Van der waals forces between alkali atoms

W. Kutzelnigg, 1969 .

Simulation of the influence of core electrons by a pseudopotential II

R. Koch, W. Kutzelnigg, W. A. Bingel, 1969 .

The Molecular Orbital Theory of Organic Chemistry. Von M. J. S. Dewar. Aus der Reihe „McGraw‐Hill Series in Advanced Chemistry”︁ McGraw‐Hill Book Corp., New York 1969. 1. Aufl., XIV, 484 S., zahlr. Abb. u. Tab., geb. ca. DM 74.—

W. Kutzelnigg, 1970 .

Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator

Werner Kutzelnigg, Wenjian Liu, W. Kutzelnigg, 2006 .

Quasirelativistic theory equivalent to fully relativistic theory.

Werner Kutzelnigg, Wenjian Liu, Wenjian Liu, 2005, The Journal of chemical physics.

The IGLO method. Recent developments

W. Kutzelnigg, R. Franke, T. Mourik, 1993 .

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

Werner Kutzelnigg, W. Kutzelnigg, Holger Wallmeier, 1979 .

The Structure of XeF6 and of Compounds Isoelectronic with It. A Challenge to Computational Chemistry and to the Qualitative Theory of the Chemical Bond

Martin Kaupp, Werner Kutzelnigg, W. Kutzelnigg, 1996 .

Ab initio calculation of molecular properties

W. Kutzelnigg, 1989 .

Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities

Werner Kutzelnigg, W. Kutzelnigg, 1982 .

Quantum chemistry in Fock space. II. Effective Hamiltonians in Fock space

W. Kutzelnigg, S. Koch, 1983 .

Solved and unsolved problems in relativistic quantum chemistry

W. Kutzelnigg, 2012 .

MP2-R12 calculations on the relative stability of carbocations

W. Kutzelnigg, W. Klopper, 1990 .

Perturbation Theory of Relativistic Effects

W. Kutzelnigg, 2002 .

Relativistic corrections to magnetic properties

Werner Kutzelnigg, W. Kutzelnigg, 1999, J. Comput. Chem..

Cumulant expansion of the reduced density matrices

Debashis Mukherjee, Werner Kutzelnigg, W. Kutzelnigg, 1999 .

Pair Correlation Theories

W. Kutzelnigg, 1977 .

Ab initio calculation of the reaction path for the addition of singlet (1A1) methylene to ethylene

W. Kutzelnigg, B. Zurawski, 1978 .

Ab initio calculations on small hydrides including electron correlation

W. Kutzelnigg, R. Ahlrichs, 1968 .

Non-adiabatic theory in terms of a single potential energy surface. The vibration–rotation levels of H2+ and D2+

W. Kutzelnigg, R. Jaquet, 2008 .

Potential energy surface of the H+3 ground state in the neighborhood of the minimum with microhartree accuracy and vibrational frequencies derived from it

W. Kutzelnigg, W. Klopper, R. Jaquet, 1994 .

CH5+ : THE STORY GOES ON. AN EXPLICITLY CORRELATED COUPLED-CLUSTER STUDY

J. Noga, W. Kutzelnigg, W. Klopper, 1997 .

Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. I. Calculation of the potential points

Wojciech Cencek, Jacek Rychlewski, Werner Kutzelnigg, 1998 .

Sub-microhartree accuracy potential energy surface for H3 + including adiabatic and relativistic effects. II. Rovibrational analysis for H3 + and D3 +

J. Rychlewski, W. Kutzelnigg, R. Jaquet, 1998 .

Ab initio calculations of small hydrides including electron correlation

W. Kutzelnigg, V. Dyczmons, 1974 .

H. Lischka, W. Kutzelnigg, R. Ahlrichs, 1975 .

Quantum chemical calculation of intermolecular interaction potentials, mainly of van-der-Waals type

W. Kutzelnigg, 1977 .

Density cumulant functional theory from a unitary transformation: N-representability, three-particle correlation effects, and application to O4(+).

Alexander Yu Sokolov, Henry F Schaefer, Werner Kutzelnigg, 2014, The Journal of chemical physics.

Proton NMR chemical shift and intrinsic acidity of hydroxyl groups. Ab initio calculations on catalytically active sites and gas-phase molecules

W. Kutzelnigg, J. Sauer, U. Fleischer, 1993 .

Ab initio calculation including electron correlation of the structure and binding energy of borane(5) and heptahydrodiborate(1-) ion

W. Kutzelnigg, C. Hoheisel, 1975 .

Unconventional Aspects of Coupled-Cluster Theory

W. Kutzelnigg, 2010 .

The Hypothetical PH5 Molecule and its Reaction to PH3+H2

W. Kutzelnigg, J. Wasilewski, H. Wallmeier, 1983 .

RELATIVISTIC ONE-ELECTRON HAMILTONIANS 'FOR ELECTRONS ONLY' AND THE VARIATIONAL TREATMENT OF THE DIRAC EQUATION

Werner Kutzelnigg, W. Kutzelnigg, 1997 .

Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory

Wim Klopper, Werner Kutzelnigg, W. Kutzelnigg, 1991 .

r12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l

Werner Kutzelnigg, W. Kutzelnigg, 1985 .

Quasirelativistic theory. II. Theory at matrix level.

Werner Kutzelnigg, Wenjian Liu, Wenjian Liu, 2007, The Journal of chemical physics.

Theory of Electron Correlation

W. Kutzelnigg, 2003 .

How many‐body perturbation theory (MBPT) has changed quantum chemistry

Werner Kutzelnigg, W. Kutzelnigg, 2009 .

The Many-Body Perturbation Theory of Brueckner and Goldstone

W. Kutzelnigg, 1992 .

Error analysis and improvements of coupled-cluster theory

Werner Kutzelnigg, W. Kutzelnigg, 1991 .

Separation of strong (bond-breaking) from weak (dynamical) correlation

W. Kutzelnigg, 2012 .

Density cumulant functional theory: first implementation and benchmark results for the DCFT-06 model.

Jeremiah J. Wilke, Andrew C. Simmonett, Werner Kutzelnigg, 2010, The Journal of chemical physics.

Density-cumulant functional theory.

Werner Kutzelnigg, W. Kutzelnigg, 2006, The Journal of chemical physics.

Density Functional Theory (DFT) and ab-initio Quantum Chemistry (AIQC). Story of a difficult partnership

W. Kutzelnigg, 2006 .

Density functional theory in terms of a Legendre transformation for beginners

W. Kutzelnigg, 2006 .

Normal order and extended Wick theorem for a multiconfiguration reference wave function

Debashis Mukherjee, Werner Kutzelnigg, W. Kutzelnigg, 1997 .

Quantum chemistry in Fock space. I. The universal wave and energy operators

Werner Kutzelnigg, W. Kutzelnigg, 1982 .

n‐Electron problem and its formulation in terms of k‐particle density cumulants

W. Kutzelnigg, 2003 .

Rates of convergence of the partial‐wave expansions of atomic correlation energies

Werner Kutzelnigg, W. Kutzelnigg, J. D. Morgan, 1992 .

Quantum chemistry in Fock space. IV. The treatment of permutational symmetry. Spin‐free diagrams with symmetrized vertices

W. Kutzelnigg, 1985 .

Direct Determination of Natural Orbitals and Natural Expansion Coefficients of Many‐Electron Wavefunctions. I. Natural Orbitals in the Geminal Product Approximation

Werner Kutzelnigg, W. Kutzelnigg, 1964 .

The Physical Origin of the Chemical Bond

W. Kutzelnigg, 1990 .

Analysis of the chemical bond

W. Kutzelnigg, F. Driessler, 1977 .

On the validity of the electron pair approximation for the Beryllium ground state

W. Kutzelnigg, 1965 .

The relativistic many body problem in molecular theory

W. Kutzelnigg, 1987 .

Comparison of CEPA and CP-MET methods

W. Kutzelnigg, S. Koch, 1980 .

Natural states of interacting systems and their use for the calculation of intermolecular forces.: I. General theory of the natural states of interacting systems

W. Kutzelnigg, F. Maeder, 1978 .

Analysis of the chemical bond

W. Kutzelnigg, F. Driessler, 1976 .

Theory of the expansion of wave functions in a gaussian basis

Werner Kutzelnigg, W. Kutzelnigg, 1994 .

Gaussian basis sets and the nuclear cusp problem

Wim Klopper, Werner Kutzelnigg, W. Kutzelnigg, 1986 .

Natural states of interacting systems and their use for the calculation of intermolecular forces.: III. One-term approximations of oscillator strength sums and dynamic polarizabilities

W. Kutzelnigg, F. Maeder, 1978 .

Hund's rules, the alternating rule, and symmetry holes

Werner Kutzelnigg, W. Kutzelnigg, J. D. Morgan, 1993 .

Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates

J. Noga, W. Kutzelnigg, 1994 .

Perspective Perspective on ` ` Quantum mechanics of many-electron systems ' ' Dirac PAM ( 1929 ) Proc

W. Kutzelnigg, 2022 .

Theoretical study of the reaction phosphorane .fwdarw. phosphine + hydrogen

W. Kutzelnigg, J. Wasilewski, 1982 .

Asymptotic behavior of the primitive function of different “symmetry‐adapted” perturbation schemes for the H 2+ ground state

W. Kutzelnigg, 1978 .

Note on the perturbation theory of electron correlation

W. Kutzelnigg, 1975 .

Present and future trends in quantum chemical calculations

Werner Kutzelnigg, W. Kutzelnigg, 1988 .

A CCSD(T)-R12 study of the ten-electron systems Ne, F-, HF, H2O, NH3, NH4+ and CH4

J. Noga, W. Kutzelnigg, H. Müller, 1997 .

The performance of the explicitly correlated coupled cluster method. I. The four‐electron systems Be, Li−, and LiH

J. Noga, W. Kutzelnigg, W. Klopper, 1995 .

CC-R12, a correlation cusp corrected coupled-cluster method with a pilot application to the Be2 potential curve

Wim Klopper, Werner Kutzelnigg, W. Kutzelnigg, 1992 .

Generalization of Kato’s Cusp Conditions to the Relativistic Case

W. Kutzelnigg, 1989 .

Møller-plesset calculations taking care of the correlation CUSP

W. Kutzelnigg, W. Klopper, 1987 .

Quantum Chemistry in Fock Space

W. Kutzelnigg, 1989 .

Experiences with the Cyber 205 for Quantum Chemical Calculations

Wim Klopper, Michael Schindler, Werner Kutzelnigg, 1986 .

An Effective Liouvillean Formalism for Propagators in Fock Space: Connection with Effective Hamiltonian Approach for Energy Differences

W. Kutzelnigg, D. Mukherjee, 1989 .

Symmetry properties of natural orbitals and geminals I. Construction of spin‐ and symmetry‐adapted functions

R. Mcweeny, W. Kutzelnigg, 1968 .

Spinfree formulation of reduced density matrices, density cumulants and generalised normal ordering

W. Kutzelnigg, D. Mukherjee, K. R. Shamasundar, 2010 .

Electron correlation and electron pair theories

W. Kutzelnigg, 1973 .

Configuration interaction calculations with terms linear in the interelectronic coordinate for the ground state of H+3. A benchmark study

W. Kutzelnigg, W. Klopper, R. Röhse, 1993 .

Generalized Normal Ordering, Irreducible Brillouin Conditions, and Contracted Schrödinger Equations

W. Kutzelnigg, D. Mukherjee, 2007 .

Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. I. The equations satisfied by the density cumulants

Debashis Mukherjee, Werner Kutzelnigg, W. Kutzelnigg, 2001 .

Direct determination of the cumulants of the reduced density matrices

W. Kutzelnigg, D. Mukherjee, 2000 .

Quantum chemistry in Fock space. III. Particle‐hole formalism

Werner Kutzelnigg, W. Kutzelnigg, 1984 .

Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. IV. Perturbative analysis.

W. Kutzelnigg, D. Mukherjee, 2004, The Journal of chemical physics.

New derivation and a k‐particle generalization of SCF‐type theories

W. Kutzelnigg, 1980 .

Generalized k-particle brillouin conditions and their use for the construction of correlated electronic wavefunctions

Werner Kutzelnigg, W. Kutzelnigg, 1979 .

Accurate relativistic energies of one‐ and two‐electron systems using Gaussian wave functions

Wojciech Cencek, Werner Kutzelnigg, W. Kutzelnigg, 1996 .

Relativistic Hartree-Fock by means of stationary direct perturbation theory. II. Ground states of rare gas atoms

W. Kutzelnigg, Edgar Ottschofski, 1995 .

Relativistic corrections to the partial wave expansion of two-electron atoms†

W. Kutzelnigg, 2008 .

Direct perturbation theory of relativistic effects for explicitly correlated wave functions: The He isoelectronic series

W. Kutzelnigg, Edgar Ottschofski, 1997 .

Convergence of Expansions in a Gaussian Basis

Werner Kutzelnigg, W. Kutzelnigg, 1996 .

Applications and evaluations of IGLO (individual gauge for localized orbitals) chemical shift calculations for organolithium compounds

Nicolaas J. R. van Eikema Hommes, Paul von Ragué Schleyer, Ulrich Fleischer, 1991 .

Accurate adiabatic correction for the hydrogen molecule using the Born-Handy formula

W. Kutzelnigg, W. Cencek, 1997 .

What I like about Hückel theory

Werner Kutzelnigg, W. Kutzelnigg, 2007, J. Comput. Chem..

Localization and Correlation

Werner Kutzelnigg, W. Kutzelnigg, 1975 .

Connected‐diagram expansions of effective Hamiltonians in incomplete model spaces. I. Quasicomplete and isolated incomplete model spaces

W. Kutzelnigg, D. Mukherjee, S. Koch, 1987 .

Ab-initio calculation of van der waals constants (C6, C8, C10) for two-valence-electron atoms, including correlation effects

W. Kutzelnigg, F. Maeder, 1976 .

Which masses are vibrating or rotating in a molecule?

W. Kutzelnigg, 2007 .

Phosphorus-31 Solid-State NMR Study of Iminophosphines: Influence of Electronic Structure and Configuration of the Double Bond on Phosphorus Shielding

W. Kutzelnigg, W. Schoeller, E. Niecke, 1994 .

Erratum: “Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. I. The equations satisfied by the density cumulants” [J. Chem. Phys. 114, 2047 (2001)]

W. Kutzelnigg, D. Mukherjee, 2001 .

Does the polarization approximation converge for large R to a primitive or a symmetry-adapted wavefunction?

Werner Kutzelnigg, W. Kutzelnigg, 1992 .

Conditions for the existence of the “primitive function” in “exchange perturbation theory”

W. Kutzelnigg, 1978 .

Shielding Calculations: IGLO Method

W. Kutzelnigg, U. Fleischer, C. Wüllen, 2007 .

IGLO Calculations of NMR Chemical Shifts in Some Silicon and Phosphorus Containing Polycycles

W. Kutzelnigg, U. Fleischer, C. Wüllen, 1994 .

Nuclear Magnetic Shielding Tensors in Phosphorus Containing Ring Systems. A Theoretical Study

W. Kutzelnigg, K. Krüger, U. Fleischer, 1994 .

Stationary perturbation theory

W. Kutzelnigg, 1992 .

Iglo calculations of 19F-NMR chemical shifts

W. Kutzelnigg, M. Schindler, U. Fleischer, 1991 .

The 7‐Norbornadienyl Cation: An NMR/IGLO Validation of its ab initio Structure

P. Pulay, P. Schleyer, W. Kutzelnigg, 1989 .

Theory of 31P Chemical Shifts

W. Kutzelnigg, M. Schindler, U. Fleischer, 1987 .

Low temperature 13C NMR magnetic resonance in solids 4. Cyclopropane, bicyclo[1.1.0]butane and [1.1.1] propellane

W. Kutzelnigg, J. Facelli, J. Michl, 1985 .

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

Werner Kutzelnigg, W. Kutzelnigg, R. Ahlrichs, 1968 .

Expansion of a wave function in a Gaussian basis. I. Local versus global approximation

W. Kutzelnigg, 2013 .

Hans Bethe (1906–2005) and Ligand Field Theory

Werner Kutzelnigg, W. Kutzelnigg, 2005 .

Almost variational coupled cluster theory

W. Kutzelnigg, 1998 .

Stationary perturbation theory

W. Kutzelnigg, 1993 .

Direct calculation of energy differences, such as ionization potentials

W. Kutzelnigg, S. Durmaz, S. Koch, 1986 .

Minimal parametrization of an n-electron state

W. Kutzelnigg, D. Mukherjee, 2005 .

CC-R12: AN Explicitly Correlated Coupled-Cluster Theory

Wim Klopper, Jozef Noga, Werner Kutzelnigg, 1997 .

The periodic table. Its story and its significance

Werner Kutzelnigg, W. Kutzelnigg, 2009 .

H. C. Longuet‐Higgins and J. A. Pople: Theoretical Chemistry

W. Kutzelnigg, 2004 .

Origin of the dimerization energy of BH3 to B2H6

W. Kutzelnigg, R. Ahlrichs, V. Staemmler, 1970 .

CID and CEPA calculations with linear r12 terms

W. Kutzelnigg, W. Klopper, R. Röhse, 1991 .

An alternative hierarchy of electron correlation beyond the electron pair approximation.

W. Kutzelnigg, 2010, The journal of physical chemistry. A.

Dangerous Liaisons or Unavoidable Associations: Quantum Chemistry at the Crossroads of Chemistry, Physics and Mathematics

G. Frenking, W. Kutzelnigg, 2008 .