Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron‐pair approximation

P. J. A. Ruttink; J. H. van Lenthe; R. Zwaans; G. C. Groenenboom

doi:10.1063/1.460204

Size consistent multireference single and double excitation configuration interaction calculations. The multireference coupled electron‐pair approximation

The Journal of Chemical Physics ◽

10.1063/1.460204 ◽

1991 ◽

Vol 94 (11) ◽

pp. 7212-7220 ◽

Cited By ~ 50

Author(s):

P. J. A. Ruttink ◽

J. H. van Lenthe ◽

R. Zwaans ◽

G. C. Groenenboom

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Pair Approximation ◽

Double Excitation ◽

Configuration Interaction Calculations

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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

The Journal of Chemical Physics ◽

10.1063/1.430637 ◽

1975 ◽

Vol 62 (4) ◽

pp. 1225-1234 ◽

Cited By ~ 264

Author(s):

R. Ahlrichs ◽

H. Lischka ◽

V. Staemmler ◽

W. Kutzelnigg

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Closed Shell ◽

Pair Approximation ◽

Natural Orbital ◽

Natural Orbitals ◽

Molecular Systems ◽

Orbital Configuration

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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

The Journal of Chemical Physics ◽

10.1063/1.431073 ◽

1975 ◽

Vol 63 (1) ◽

pp. 455-463 ◽

Cited By ~ 108

Author(s):

R. Ahlrichs ◽

F. Keil ◽

H. Lischka ◽

W. Kutzelnigg ◽

V. Staemmler

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Pair Approximation ◽

Natural Orbital ◽

Natural Orbitals ◽

Molecular Systems ◽

Orbital Configuration

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Complex self-consistent field and multireference single- and double-excitation configuration interaction calculations for the Πg2 resonance state of N2−

The Journal of Chemical Physics ◽

10.1063/1.2403856 ◽

2006 ◽

Vol 125 (23) ◽

pp. 234304 ◽

Cited By ~ 34

Author(s):

Michael Honigmann ◽

Robert J. Buenker ◽

Heinz-Peter Liebermann

Keyword(s):

Configuration Interaction ◽

Resonance State ◽

Double Excitation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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Correlated molecular and multicenter multipole moments in ground and excited states from multiple reference double-excitation configuration interaction calculations

Journal of Computational Chemistry ◽

10.1002/jcc.540130804 ◽

1992 ◽

Vol 13 (8) ◽

pp. 944-951 ◽

Cited By ~ 3

Author(s):

Szczepan Roszak ◽

W. Andrzej Sokalski ◽

Joyce J. Kaufman

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Multipole Moments ◽

Double Excitation ◽

Multiple Reference ◽

Configuration Interaction Calculations

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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

The Journal of Chemical Physics ◽

10.1063/1.430638 ◽

1975 ◽

Vol 62 (4) ◽

pp. 1235-1247 ◽

Cited By ~ 242

Author(s):

R. Ahlrichs ◽

F. Driessler ◽

H. Lischka ◽

V. Staemmler ◽

W. Kutzelnigg

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Pair Approximation ◽

Natural Orbital ◽

Natural Orbitals ◽

Molecular Systems ◽

Orbital Configuration

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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

The Journal of Chemical Physics ◽

10.1063/1.431254 ◽

1975 ◽

Vol 63 (11) ◽

pp. 4685-4694 ◽

Cited By ~ 76

Author(s):

R. Ahlrichs ◽

H. Lischka ◽

B. Zurawski ◽

W. Kutzelnigg

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Pair Approximation ◽

Natural Orbital ◽

Natural Orbitals ◽

Molecular Systems ◽

Orbital Configuration

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Density fitting of two-electron integrals in local multireference single and double excitation configuration interaction calculations

Molecular Physics ◽

10.1080/00268976.2010.508052 ◽

2010 ◽

Vol 108 (19-20) ◽

pp. 2519-2526 ◽

Cited By ~ 15

Author(s):

Tsz S. Chwee ◽

Emily A. Carter

Keyword(s):

Configuration Interaction ◽

Double Excitation ◽

Density Fitting ◽

Configuration Interaction Calculations

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The Importance of Photodissociative Trichloromethanol for Atmospheric Chemistry

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc20032297 ◽

2003 ◽

Vol 68 (12) ◽

pp. 2297-2308 ◽

Cited By ~ 1

Author(s):

Max Mühlhäuser ◽

Melanie Schnell ◽

Sigrid D. Peyerimhoff

Keyword(s):

Energy Range ◽

Excited States ◽

Atmospheric Chemistry ◽

Configuration Interaction ◽

Configuration Interaction Calculations

Multireference configuration interaction calculations are carried out for ground and excited states of trichloromethanol to investigate two important photofragmentation processes relevant to atmospheric chemistry. For CCl3OH five low-lying excited states in the energy range between 6.1 and 7.1 eV are found to be highly repulsive for C-Cl elongation leading to Cl2COH (X2A') and Cl (X2P). Photodissociation along C-O cleavage resulting in Cl3C (X2A') and OH (X2Π) has to overcome a barrier of about 0.8 eV (13A'', 11A'') and 1.2 eV (13A') because the low-lying excited states 11A'', 13A' and 13A'' become repulsive only after elongating the C-O bond by about 0.3 Å.

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