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 ◽

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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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 ◽

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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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 ◽

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 ◽

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 ◽

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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Erratum: “Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces” [J. Chem. Phys. 141, 244111 (2014)]

The Journal of Chemical Physics ◽

10.1063/1.4932102 ◽

2015 ◽

Vol 143 (12) ◽

pp. 129904 ◽

Author(s):

Matthew R. Hermes ◽

So Hirata

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Chem Phys ◽

Stochastic Algorithm ◽

Field Methods ◽

Consistent Field ◽

Self Consistent ◽

Anharmonic Potential ◽

Self Consistent Field ◽

Energy Surfaces

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Complete active space self‐consistent field potential energy surfaces, dipole moment functions, and spectroscopic properties of O3, CF2, NO−2, and NF+2

The Journal of Chemical Physics ◽

10.1063/1.460357 ◽

1991 ◽

Vol 94 (1) ◽

pp. 414-430 ◽

Author(s):

Kirk A. Peterson ◽

Rudolph C. Mayrhofer ◽

Edwin L. Sibert ◽

R. Claude Woods

Keyword(s):

Dipole Moment ◽

Potential Energy Surfaces ◽

Field Potential ◽

Spectroscopic Properties ◽

Complete Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Moment Functions ◽

Energy Surfaces

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Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)

The Journal of Chemical Physics ◽

10.1063/1.4812398 ◽

2013 ◽

Vol 139 (1) ◽

pp. 014708 ◽

Author(s):

Reinhard J. Maurer ◽

Karsten Reuter

Keyword(s):

Potential Energy Surfaces ◽

Density Functional ◽

Organic Molecules ◽

Linear Expansion ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

State Potential ◽

Energy Surfaces

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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.

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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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 ◽

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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Δself-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

Physical Review B ◽

10.1103/physrevb.78.075441 ◽

2008 ◽

Vol 78 (7) ◽

Author(s):

Jeppe Gavnholt ◽

Thomas Olsen ◽

Mads Engelund ◽

Jakob Schiøtz

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Field Method ◽

Consistent Field ◽

Excited Molecules ◽

Energy Surfaces

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Numerical search of discontinuities in self-consistent potential energy surfaces

Computer Physics Communications ◽

10.1016/j.cpc.2012.05.001 ◽

2012 ◽

Vol 183 (10) ◽

pp. 2035-2041 ◽

Author(s):

N. Dubray ◽

D. Regnier

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Self Consistent ◽

Energy Surfaces

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