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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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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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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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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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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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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Erratum: Density-functional approach to electron dynamics: Stable simulation under a self-consistent field [Phys. Rev. B59, 2579 (1999)]

Physical Review B ◽

10.1103/physrevb.66.089901 ◽

2002 ◽

Vol 66 (8) ◽

Author(s):

Osamu Sugino ◽

Yoshiyuki Miyamoto

Keyword(s):

Density Functional ◽

Functional Approach ◽

Electron Dynamics ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Excited-state free energy surfaces in solution: Time-dependent density functional theory/reference interaction site model self-consistent field method

The Journal of Chemical Physics ◽

10.1063/1.4811201 ◽

2013 ◽

Vol 138 (24) ◽

pp. 244101 ◽

Author(s):

Noriyuki Minezawa

Keyword(s):

Density Functional ◽

Field Method ◽

Time Dependent ◽

Functional Theory ◽

Interaction Site ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Energy Surfaces

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Density-functional approach to electron dynamics: Stable simulation under a self-consistent field

Physical Review B ◽

10.1103/physrevb.59.2579 ◽

1999 ◽

Vol 59 (4) ◽

pp. 2579-2586 ◽

Author(s):

Osamu Sugino ◽

Yoshiyuki Miyamoto

Keyword(s):

Density Functional ◽

Functional Approach ◽

Electron Dynamics ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Variational calculation with general density functional to solve the electronic Schrödinger equation directly for ground state: a recipe for self-consistent field solution

Journal of Theoretical and Applied Physics ◽

10.1186/2251-7235-7-61 ◽

2013 ◽

Vol 7 (1) ◽

pp. 61 ◽

Author(s):

Sandor Kristyan

Keyword(s):

Schrödinger Equation ◽

Ground State ◽

Schrodinger Equation ◽

Density Functional ◽

Variational Calculation ◽

Field Solution ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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