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Introduction of n -electron valence states for multireference perturbation theory

The Journal of chemical physics, 2001-06, Vol.114 (23), p.10252-10264

2001

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n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

The Journal of chemical physics, 2002-11, Vol.117 (20), p.9138-9153

2002

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A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach

The Journal of chemical physics, 2004-09, Vol.121 (9), p.4043-4049

2004

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N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant

Chemical physics letters, 2001-12, Vol.350 (3), p.297-305

2001

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FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions

Computer physics communications, 2005-09, Vol.171 (1), p.63-68

2005

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Third-order multireference perturbation theory: The n -electron valence state perturbation-theory approach

The Journal of chemical physics, 2006-02, Vol.124 (5), p.054108-054108-8

2006

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Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme

Computer physics communications, 2005-02, Vol.166 (1), p.53-57

2005

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Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program

Computer physics communications, 2013-02, Vol.184 (2), p.443-444

2013

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FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

Journal of chemical information and modeling, 2007-05, Vol.47 (3), p.1271-1277

2007

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Multiple complete active space self-consistent field solutions

Molecular physics, 2003-07, Vol.101 (13), p.1937-1944

2003

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The use of local orbitals in multireference calculations

Molecular physics, 2003-05, Vol.101 (9), p.1389-1398

2003

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X-ray absorption and resonant Auger spectroscopy of O(2) in the vicinity of the O 1s ->sigma resonance: Experiment and theory

The Journal of chemical physics, 2008, Vol.128 (6)

2008

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Constant-atomic-final-state filtering of dissociative states in the O1s-->sigma core excitation in O2

The Journal of chemical physics, 2005-08, Vol.123 (6), p.64314-64314

2005

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Ab initio quasirelativistic calculations on angular momentum and magnetic couplings of molecular electronic states

Chemical physics letters, 2002-04, Vol.356 (3), p.277-283

2002

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A novel perturbation-based complete active space–self-consistent-field algorithm: Application to the direct calculation of localized orbitals

The Journal of chemical physics, 2002-12, Vol.117 (23), p.10525-10533

2002

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Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde, and acetone

The Journal of chemical physics, 2005-03, Vol.122 (11), p.114304-114304

2005

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Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects

Journal of computational chemistry, 1983-12, Vol.4 (4), p.567-577

1983

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Calibration of the n-electron valence state perturbation theory approach

The Journal of chemical physics, 2004-03, Vol.120 (10), p.4619-4625

2004

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An application of second-order n-electron valence state perturbation theory to the calculation of excited states

Theoretical chemistry accounts, 2004-03, Vol.111 (2-6), p.352-357

2004

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On a mixed Møller–Plesset Epstein–Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction

Chemical physics letters, 2000-02, Vol.317 (3), p.472-480

2000

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The problem of interoperability: A common data format for quantum chemistry codes

International journal of quantum chemistry, 2007-09, Vol.107 (11), p.2082-2091

2007

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A priori complete active space self consistent field localized orbitals: an application on linear polyenes

Molecular physics, 2006-03, Vol.104 (5-7), p.691-700

2006

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On the free energy changes of a solution in light absorption or emission processes

Chemical physics letters, 1983-07, Vol.99 (1), p.77-82

1983

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Developments in the n-electron valence state perturbation theory

International journal of quantum chemistry, 2006, Vol.106 (3), p.686-691

2006

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Multireference perturbation CI IV. Selection procedure for one-electron properties

Theoretical chemistry accounts, 2001-01, Vol.105 (3), p.259-264

2001

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Introduction of n -electron valence states for multireference perturbation theory

n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach

N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant

FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions

Third-order multireference perturbation theory: The n -electron valence state perturbation-theory approach

Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme

Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program

FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

Multiple complete active space self-consistent field solutions

The use of local orbitals in multireference calculations

X-ray absorption and resonant Auger spectroscopy of O(2) in the vicinity of the O 1s ->sigma resonance: Experiment and theory

Constant-atomic-final-state filtering of dissociative states in the O1s-->sigma core excitation in O2

Ab initio quasirelativistic calculations on angular momentum and magnetic couplings of molecular electronic states

A novel perturbation-based complete active space–self-consistent-field algorithm: Application to the direct calculation of localized orbitals

Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde, and acetone

Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects

Calibration of the n-electron valence state perturbation theory approach

An application of second-order n-electron valence state perturbation theory to the calculation of excited states

On a mixed Møller–Plesset Epstein–Nesbet partition of the Hamiltonian to be used in multireference perturbation configuration interaction

The problem of interoperability: A common data format for quantum chemistry codes

A priori complete active space self consistent field localized orbitals: an application on linear polyenes

On the free energy changes of a solution in light absorption or emission processes

Developments in the n-electron valence state perturbation theory

Multireference perturbation CI IV. Selection procedure for one-electron properties

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