On the use of symmetry in perturbed HF calculations

Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method

Saue, T.
Jensen, H.,

October 1999

International audienceA symmetry scheme based on the irreducible corepresentations of the full symme...

Chapter 5 Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings

January 2016

When using Hartree-Fock (HF) trial wave functions in quantum Monte Carlo calculations, one faces, in...

Symmetry-adapted perturbation theory for the calculation of Hartree-Fock interaction energies

Moszynski, R.
Heijmen, T.G.A.
Jeziorski, B.

January 1996

Contains fulltext : 27838___.PDF (publisher's version ) (Open Access

On the use of symmetry in perturbed HF calculations

Lazzeretti, Paolo
R., Zanasi

January 1977

An algorithm exploiting full molecular symmetry in CHF calculation is designed and implemente

On the use of symmetry in first-order perturbed HF theory. II

LAZZERETTI, Paolo
R. ZANASI

January 1979

A method is described whereby molecular symmetry is employed to reduce the number of two-electron in...

Symmetry-adapted perturbation theory calculation of the He-HF intermolecular potential energy surfaces

Moszynski, R.
Wormer, P.E.S.
Jeziorski, B.
Avoird, A. van der

January 1994

Contains fulltext : 6846.pdf (publisher's version ) (Open Access

THEORETICAL INVESTIGATION OF ROVIBRATIONAL SPECTRA OF $(HF)_{2}$ AND ITS ISOTOPIC SUBSTITUTES --- CENTRIFUGAL DISTORTION, TUNNELING SPLITTING

Wu, Xudong T.
Hayes, Edward F.
McCoy, Anne B.

January 1998

Author Institution: Department of Chemistry, The Ohio State University.An efficient parallel algorit...

On the use of symmetry in first-order perturbed Hartree-Fock theory

Lazzeretti, Paolo

January 1978

A method for the determination of the symmetry of first-order vectors in Hartree-Fock perturbation t...

Symmetry numbers for rigid, flexible, and fluxional molecules: Theory and applications

Michael K. Gilson
Karl K. Irikura

October 2015

The use of molecular simulations and ab initio calculations to predict thermodynamic properties of m...

Automatic procedure for generating symmetry adapted wavefunctions

Johansson, Marcus
Veryazov, Valera

February 2017

Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunction...

Use of symmetry in coupled Hartree-Fock calculation of non-linear response tensor in molecules

P. Lazzeretti
M. Malagoli
ZANASI, Riccardo

January 1993

A new computational scheme for electric dipole hyperpolarizabilities has been devised within the c...

USE OF SYMMETRY IN COUPLED HARTREE-FOCK CALCULATIONS OF NONLINEAR RESPONSE TENSORS IN MOLECULES

LAZZERETTI, Paolo
MALAGOLI M
ZANASI R.

January 1993

A new computational scheme for electric dipole hyperpolarizabilities has been devised within the cou...

Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy Contamination

Feldmann, Robin
Baiardi, Alberto
Reiher, Markus

November 2023

We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear...

Improving performance of basis-set-free hartree-fock calculations through grid-based massively parallel techniques

December 2015

For many years the performance of scientific softwares has been one of the keys to expand the fronti...

Symmetrizer: Algorithmic determination of point groups in nearly symmetric molecules

Largent, R Jeffrey
Polik, William F
Schmidt, J R

July 2012

Symmetry is an extremely useful and powerful tool in computationalChemistry, both for predicting the...

Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method

Saue, T.
Jensen, H.,

October 1999

International audienceA symmetry scheme based on the irreducible corepresentations of the full symme...

Chapter 5 Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings

January 2016

When using Hartree-Fock (HF) trial wave functions in quantum Monte Carlo calculations, one faces, in...

Symmetry-adapted perturbation theory for the calculation of Hartree-Fock interaction energies

Moszynski, R.
Heijmen, T.G.A.
Jeziorski, B.

January 1996

Contains fulltext : 27838___.PDF (publisher's version ) (Open Access

On the use of symmetry in perturbed HF calculations

Lazzeretti, Paolo
R., Zanasi

January 1977

An algorithm exploiting full molecular symmetry in CHF calculation is designed and implemente

On the use of symmetry in first-order perturbed HF theory. II

LAZZERETTI, Paolo
R. ZANASI

January 1979

A method is described whereby molecular symmetry is employed to reduce the number of two-electron in...

Symmetry-adapted perturbation theory calculation of the He-HF intermolecular potential energy surfaces

Moszynski, R.
Wormer, P.E.S.
Jeziorski, B.
Avoird, A. van der

January 1994

Contains fulltext : 6846.pdf (publisher's version ) (Open Access

THEORETICAL INVESTIGATION OF ROVIBRATIONAL SPECTRA OF $(HF)_{2}$ AND ITS ISOTOPIC SUBSTITUTES --- CENTRIFUGAL DISTORTION, TUNNELING SPLITTING

Wu, Xudong T.
Hayes, Edward F.
McCoy, Anne B.

January 1998

Author Institution: Department of Chemistry, The Ohio State University.An efficient parallel algorit...

On the use of symmetry in first-order perturbed Hartree-Fock theory

Lazzeretti, Paolo

January 1978

A method for the determination of the symmetry of first-order vectors in Hartree-Fock perturbation t...

Symmetry numbers for rigid, flexible, and fluxional molecules: Theory and applications

Michael K. Gilson
Karl K. Irikura

October 2015

The use of molecular simulations and ab initio calculations to predict thermodynamic properties of m...

Automatic procedure for generating symmetry adapted wavefunctions

Johansson, Marcus
Veryazov, Valera

February 2017

Automatic detection of point groups as well as symmetrisation of molecular geometry and wavefunction...

Use of symmetry in coupled Hartree-Fock calculation of non-linear response tensor in molecules

P. Lazzeretti
M. Malagoli
ZANASI, Riccardo

January 1993

A new computational scheme for electric dipole hyperpolarizabilities has been devised within the c...

USE OF SYMMETRY IN COUPLED HARTREE-FOCK CALCULATIONS OF NONLINEAR RESPONSE TENSORS IN MOLECULES

LAZZERETTI, Paolo
MALAGOLI M
ZANASI R.

January 1993

A new computational scheme for electric dipole hyperpolarizabilities has been devised within the cou...

Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy Contamination

Feldmann, Robin
Baiardi, Alberto
Reiher, Markus

November 2023

We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear...

Improving performance of basis-set-free hartree-fock calculations through grid-based massively parallel techniques

December 2015

For many years the performance of scientific softwares has been one of the keys to expand the fronti...

Symmetrizer: Algorithmic determination of point groups in nearly symmetric molecules

Largent, R Jeffrey
Polik, William F
Schmidt, J R

July 2012

Symmetry is an extremely useful and powerful tool in computationalChemistry, both for predicting the...

Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method

Saue, T.
Jensen, H.,

October 1999

International audienceA symmetry scheme based on the irreducible corepresentations of the full symme...

Chapter 5 Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings

January 2016

When using Hartree-Fock (HF) trial wave functions in quantum Monte Carlo calculations, one faces, in...

Symmetry-adapted perturbation theory for the calculation of Hartree-Fock interaction energies

Moszynski, R.
Heijmen, T.G.A.
Jeziorski, B.

January 1996

Contains fulltext : 27838___.PDF (publisher's version ) (Open Access

On the use of symmetry in perturbed HF calculations

Abstract

Extracted data

On the use of symmetry in perturbed HF calculations

Abstract

Extracted data

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