All-order explicitly correlated relativistic computations for atoms and molecules

The Journal of Chemical Physics ◽

10.1063/5.0051237 ◽

2021 ◽

Vol 154 (22) ◽

pp. 224110

Author(s):

Péter Jeszenszki ◽

Dávid Ferenc ◽

Edit Mátyus

Keyword(s):

Atoms And Molecules ◽

Explicitly Correlated

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Erratum to “Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-) MR-CI: the ground state potential energy curve of N2”

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00379-0 ◽

1998 ◽

Vol 288 (2-4) ◽

pp. 590-592 ◽

Author(s):

Robert J Gdanitz

Keyword(s):

Schrödinger Equation ◽

Potential Energy ◽

Ground State ◽

Schrodinger Equation ◽

Potential Energy Curve ◽

Energy Curve ◽

Atoms And Molecules ◽

Explicitly Correlated ◽

State Potential

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Accurately solving the electronic Schrödinger equation of small atoms and molecules using explicitly correlated (r12-)MR-CI. VIII. Valence excited states of methylene (CH2)

The Journal of Chemical Physics ◽

10.1063/1.2055207 ◽

2005 ◽

Vol 123 (14) ◽

pp. 144316 ◽

Author(s):

Jesús R. Flores ◽

Robert J. Gdanitz

Keyword(s):

Schrödinger Equation ◽

Excited States ◽

Schrodinger Equation ◽

Atoms And Molecules ◽

Explicitly Correlated

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Non-Born-Oppenheimer Variational Calculations of Atoms and Molecules with Explicitly Correlated Gaussian Basis Functions

Advances in Chemical Physics ◽

10.1002/0471739464.ch6 ◽

2005 ◽

pp. 377-475 ◽

Author(s):

Sergiy Bubin ◽

Mauricio Cafiero ◽

Ludwik Adamowicz

Keyword(s):

Basis Functions ◽

Atoms And Molecules ◽

Variational Calculations ◽

Explicitly Correlated ◽

Gaussian Basis Functions

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Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI. VI. The helium dimer (He2) revisited

Molecular Physics ◽

10.1080/00268970010020609 ◽

2001 ◽

Vol 99 (11) ◽

pp. 923-930 ◽

Author(s):

ROBERT J. GDANITZ

Keyword(s):

Schrödinger Equation ◽

Schrodinger Equation ◽

Atoms And Molecules ◽

Explicitly Correlated

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Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI. II. Ground-state energies of first-row atoms and positive atomic ions

The Journal of Chemical Physics ◽

10.1063/1.477649 ◽

1998 ◽

Vol 109 (22) ◽

pp. 9795-9801 ◽

Author(s):

Robert J. Gdanitz

Keyword(s):

Schrödinger Equation ◽

Ground State ◽

Schrodinger Equation ◽

Atomic Ions ◽

Atoms And Molecules ◽

Explicitly Correlated ◽

Ground State Energies

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Computer program ATOM-MOL-nonBO for performing calculations of ground and excited states of atoms and molecules without assuming the Born–Oppenheimer approximation using all-particle complex explicitly correlated Gaussian functions

The Journal of Chemical Physics ◽

10.1063/1.5144268 ◽

2020 ◽

Vol 152 (20) ◽

pp. 204102 ◽

Author(s):

Sergiy Bubin ◽

Ludwik Adamowicz

Keyword(s):

Computer Program ◽

Excited States ◽

Gaussian Functions ◽

Atoms And Molecules ◽

Explicitly Correlated ◽

Oppenheimer Approximation

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Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CIIV. The helium dimer(He2)

Molecular Physics ◽

10.1080/00268979909483086 ◽

1999 ◽

Vol 96 (9) ◽

pp. 1423-1434 ◽

Author(s):

ROBERT J. GDANITZ

Keyword(s):

Schrödinger Equation ◽

Schrodinger Equation ◽

Atoms And Molecules ◽

Explicitly Correlated

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Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI.

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00985-9 ◽

1999 ◽

Vol 312 (5-6) ◽

pp. 578-584 ◽

Author(s):

Robert J. Gdanitz

Keyword(s):

Schrödinger Equation ◽

Schrodinger Equation ◽

Atoms And Molecules ◽

Explicitly Correlated

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APPLICATION OF EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS TO LARGE SCALE CALCULATIONS ON SMALL ATOMS AND MOLECULES

Computational Methods in Science and Technology ◽

10.12921/cmst.1996.02.01.87-100 ◽

1996 ◽

Vol 2 (1) ◽

pp. 87-100 ◽

Author(s):

Jacek Komasa ◽

Wojciech Cencek ◽

Jacek Rychlewski

Keyword(s):

Large Scale ◽

Gaussian Functions ◽

Atoms And Molecules ◽

Explicitly Correlated

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Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-) multireference configuration interaction. III. Electron affinities of first-row atoms

The Journal of Chemical Physics ◽

10.1063/1.478178 ◽

1999 ◽

Vol 110 (2) ◽

pp. 706-710 ◽

Author(s):

Robert J. Gdanitz

Keyword(s):

Schrödinger Equation ◽

Configuration Interaction ◽

Schrodinger Equation ◽

Electron Affinities ◽

Atoms And Molecules ◽

Explicitly Correlated

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