Self‐Consistent‐Field Wavefunctions and Computed Potential‐Energy Curves for the NH3 and NH Molecules, in One‐Center Approximation

Bhairav D. Joshi

doi:10.1063/1.1701513

Self‐Consistent‐Field Wavefunctions and Computed Potential‐Energy Curves for the NH3 and NH Molecules, in One‐Center Approximation

The Journal of Chemical Physics ◽

10.1063/1.1701513 ◽

1965 ◽

Vol 43 (10) ◽

pp. S40-S58 ◽

Cited By ~ 51

Author(s):

Bhairav D. Joshi

Keyword(s):

Potential Energy ◽

Potential Energy Curves ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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ChemInform Abstract: Complete Active Space Self Consistent Field and Externally Contracted Cl Potential Energy Curves for the CH3F- and CH3Cl- Anions.

ChemInform ◽

10.1002/chin.198718047 ◽

1987 ◽

Vol 18 (18) ◽

Author(s):

M. HOTOKKA ◽

B. O. ROOS ◽

L. EBERSON

Keyword(s):

Potential Energy ◽

Potential Energy Curves ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Complete active space self consistent field and externally contracted Cl potential energy curves for the CH3F? and CH3Cl? anions

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29860001979 ◽

1986 ◽

pp. 1979 ◽

Cited By ~ 18

Author(s):

Matti Hotokka ◽

Bj�rn O. Roos ◽

Lennart Eberson

Keyword(s):

Potential Energy ◽

Potential Energy Curves ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Anharmonic Vibrational Motions In C60: A Potential Energy Surface Derived From Vibrational Self-Consistent Field Calculations

Journal of Cluster Science ◽

10.1007/s10876-005-2712-z ◽

2005 ◽

Vol 16 (1) ◽

pp. 1-21 ◽

Cited By ~ 7

Author(s):

Daniel A. Jelski ◽

L�szl� S. Nemes ◽

Allen Broughton

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.4904220 ◽

2014 ◽

Vol 141 (24) ◽

pp. 244111 ◽

Cited By ~ 5

Author(s):

Matthew R. Hermes ◽

So Hirata

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Stochastic Algorithm ◽

Field Methods ◽

Consistent Field ◽

Self Consistent ◽

Anharmonic Potential ◽

Self Consistent Field ◽

Energy Surfaces

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The performance of RI-MP2 based potential energy surfaces in a vibrational self-consistent field treatment

Chemical Physics Letters ◽

10.1016/j.cplett.2014.11.050 ◽

2015 ◽

Vol 619 ◽

pp. 66-70 ◽

Cited By ~ 4

Author(s):

Oliver M.D. Lutz ◽

Bernd M. Rode ◽

Günther K. Bonn ◽

Christian W. Huck

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Energy Surfaces

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Calculation of the complete‐active‐space self‐consistent‐field potential‐energy surface, the dipole moment surfaces, the rotation–vibration energies, and the vibrational transition moments for C3(X̃ 1Σ+g)

The Journal of Chemical Physics ◽

10.1063/1.462976 ◽

1992 ◽

Vol 97 (5) ◽

pp. 3399-3411 ◽

Cited By ~ 43

Author(s):

Per Jensen ◽

Celeste McMichael Rohlfing ◽

Jan Almlöf

Keyword(s):

Dipole Moment ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Field Potential ◽

Vibrational Transition ◽

Complete Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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On the Problem of Multiple Minima on the S2 Excited Potential Energy Surface of Benzene: A Restricted Active Space Self Consistent Field Study

ChemistrySelect ◽

10.1002/slct.201904429 ◽

2020 ◽

Vol 5 (9) ◽

pp. 2810-2815

Author(s):

Panayiotis C. Varras ◽

Panagiotis S. Gritzapis ◽

Michael G. Siskos

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Field Study ◽

Energy Surface ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Multiple Minima

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Self-Consistent-Field potential-energy surfaces for hydrogen atom pairs within small palladium clusters

International Journal of Quantum Chemistry ◽

10.1002/qua.560410605 ◽

1992 ◽

Vol 41 (6) ◽

pp. 793-810 ◽

Cited By ~ 1

Author(s):

James Anchell ◽

Maciej Gutowski ◽

Jeff Nichols ◽

Jack Simons

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Field Potential ◽

Palladium Clusters ◽

Consistent Field ◽

Atom Pairs ◽

Self Consistent ◽

Self Consistent Field ◽

Energy Surfaces

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Combined Self-Consistent-Field and Spin-Flip Tamm–Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry

The Journal of Physical Chemistry Letters ◽

10.1021/jz301935x ◽

2012 ◽

Vol 4 (2) ◽

pp. 253-258 ◽

Cited By ~ 37

Author(s):

Xuefei Xu ◽

Samer Gozem ◽

Massimo Olivucci ◽

Donald G. Truhlar

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Functional Approach ◽

Consistent Field ◽

Spin Flip ◽

Self Consistent ◽

Self Consistent Field ◽

Energy Surfaces

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The potential energy and dipole moment surfaces of NF2 and O−3 by complete active space self‐consistent field

The Journal of Chemical Physics ◽

10.1063/1.458639 ◽

1990 ◽

Vol 93 (7) ◽

pp. 5020-5028 ◽

Cited By ~ 18

Author(s):

Kirk A. Peterson ◽

Rudolph C. Mayrhofer ◽

R. Claude Woods

Keyword(s):

Dipole Moment ◽

Potential Energy ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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