Macroscopic solvent polarization-induced reorganization of the electron density in different excited states: A study on formaldehyde molecule by a multiconfiguration self-consistent reaction-field method

A multiconfigurational self‐consistent reaction‐field method

10.1063/1.454965 ◽

1988 ◽

Vol 89 (5) ◽

pp. 3086-3095 ◽

Cited By ~ 156

Author(s):

Kurt V. Mikkelsen ◽

Hans Ågren ◽

Hans Jo/rgen Aa. Jensen ◽

Trygve Helgaker

Keyword(s):

Field Method ◽

Reaction Field ◽

The iterative self-consistent reaction-field method: The refractive index of pure water

International Journal of Quantum Chemistry ◽

10.1002/qua.22897 ◽

2010 ◽

Vol 111 (4) ◽

pp. 904-913 ◽

Cited By ~ 2

Author(s):

Kristian O. Sylvester-Hvid ◽

Kurt V. Mikkelsen ◽

Mark A. Ratner

Keyword(s):

Refractive Index ◽

Pure Water ◽

Field Method ◽

Reaction Field ◽

Response to “Comment on ‘New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations’ ” [J. Chem. Phys. 107, 1291 (1997)]

10.1063/1.474478 ◽

1997 ◽

Vol 107 (4) ◽

pp. 1293-1294 ◽

Cited By ~ 10

Author(s):

F. J. Luque ◽

J. M. Bofill ◽

M. Orozco

Keyword(s):

Free Energy ◽

Chem Phys ◽

Free Energy Perturbation ◽

Reaction Field ◽

Self Consistent ◽

Energy Perturbation ◽

Solvent Polarization ◽

New Strategies

Comment on “New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations” [J. Chem. Phys. 103, 10183 (1995)]

10.1063/1.474477 ◽

1997 ◽

Vol 107 (4) ◽

pp. 1291-1292 ◽

Cited By ~ 10

Author(s):

János G. Ángyán

Keyword(s):

Free Energy ◽

Chem Phys ◽

Free Energy Perturbation ◽

Reaction Field ◽

Self Consistent ◽

Energy Perturbation ◽

Solvent Polarization ◽

New Strategies

A numerical self-consistent reaction field (SCRF) model for ground and excited states in NDDO-based methods

Journal of the American Chemical Society ◽

10.1021/ja00073a036 ◽

1993 ◽

Vol 115 (20) ◽

pp. 9174-9181 ◽

Cited By ~ 118

Author(s):

Guntram Rauhut ◽

Timothy Clark ◽

Thomas Steinke

Keyword(s):

Excited States ◽

Reaction Field ◽

Recent applications of the multiconfiguration self-consistent field method to polarizabilities, excited states, van der waals forces, and triatomic surfaces

International Journal of Quantum Chemistry ◽

10.1002/qua.560070720 ◽

2009 ◽

Vol 7 (S7) ◽

pp. 143-159 ◽

Cited By ~ 8

Author(s):

Arnold Karo ◽

Morris Krauss ◽

Arnold C. Wahl

Keyword(s):

Excited States ◽

Van Der Waals ◽

Van Der Waals Forces ◽

Field Method ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Restricted self‐consistent field method for excited states

10.1063/1.434999 ◽

1977 ◽

Vol 67 (4) ◽

pp. 1669-1675 ◽

Cited By ~ 2

Author(s):

Naoto Ohmichi

Keyword(s):

Excited States ◽

Field Method ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Solvent effects on the asymmetric Diels?Alder reaction between cyclopentadiene and (?)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method

Theoretical Chemistry Accounts ◽

10.1007/s00214-004-0581-4 ◽

2004 ◽

Vol 112 (4) ◽

Cited By ~ 13

Author(s):

Y. Moreau ◽

P.-F. Loos ◽

X. Assfeld

Keyword(s):

Molecular Mechanics ◽

Solvent Effects ◽

Field Method ◽

Alder Reaction ◽

Diels Alder ◽

Reaction Field ◽

Diels Alder Reaction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Solvent modulation of ground and excited state properties of 5-dimethyl amino 5′-nitro-2,2′-bithiophene (DNBT): a case study within the framework of a scaled self consistent reaction field method

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00370-4 ◽

1999 ◽

Vol 466 (1-3) ◽

pp. 155-164 ◽

Cited By ~ 4

Author(s):

P.K. Nandi ◽

K.K. Das ◽

S.P. Bhattacharyya

Keyword(s):

Excited State ◽

Field Method ◽

Reaction Field ◽

Calculation of solvation energies: the self-consistent multipole moment reaction field method

Molecular Physics ◽

10.1080/00268979609482408 ◽

1996 ◽

Vol 88 (1) ◽

pp. 173-185 ◽

Cited By ~ 8

Author(s):

T.-X. LU ◽

G.B. BACSKAY ◽

A.D. J. HAYMET

Keyword(s):

Field Method ◽

Multipole Moment ◽

The Self ◽

Reaction Field ◽

Solvation Energies ◽