Abstract
An analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field (MOZ-SCF) method is presented. MOZ-SCF theory is one of the theories to considering the solvent effects on the solute electronic structure in solution. [Yoshida N. et al., J. Chem. Phys., 2000, 113, 4974] Molecular geometries of water, formaldehyde, acetonitrile and acetone in water are optimized by analytical energy gradient formula. The results are compared with those from the polarizable continuum model (PCM), the reference interaction site model (RISM)-SCF and the three dimensional (3D) RISM-SCF.
| Original language | English |
|---|---|
| Pages (from-to) | 363-372 |
| Number of pages | 10 |
| Journal | Condensed Matter Physics |
| Volume | 10 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Jan 1 2007 |
| Externally published | Yes |
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All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physics and Astronomy (miscellaneous)
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Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method. / Yoshida, Norio.
In: Condensed Matter Physics, Vol. 10, No. 3, 01.01.2007, p. 363-372.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method
AU - Yoshida, Norio
PY - 2007/1/1
Y1 - 2007/1/1
N2 - An analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field (MOZ-SCF) method is presented. MOZ-SCF theory is one of the theories to considering the solvent effects on the solute electronic structure in solution. [Yoshida N. et al., J. Chem. Phys., 2000, 113, 4974] Molecular geometries of water, formaldehyde, acetonitrile and acetone in water are optimized by analytical energy gradient formula. The results are compared with those from the polarizable continuum model (PCM), the reference interaction site model (RISM)-SCF and the three dimensional (3D) RISM-SCF.
AB - An analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field (MOZ-SCF) method is presented. MOZ-SCF theory is one of the theories to considering the solvent effects on the solute electronic structure in solution. [Yoshida N. et al., J. Chem. Phys., 2000, 113, 4974] Molecular geometries of water, formaldehyde, acetonitrile and acetone in water are optimized by analytical energy gradient formula. The results are compared with those from the polarizable continuum model (PCM), the reference interaction site model (RISM)-SCF and the three dimensional (3D) RISM-SCF.
UR - http://www.scopus.com/inward/record.url?scp=35248873838&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=35248873838&partnerID=8YFLogxK
U2 - 10.5488/CMP.10.3.363
DO - 10.5488/CMP.10.3.363
M3 - Article
VL - 10
SP - 363
EP - 372
JO - Condensed Matter Physics
JF - Condensed Matter Physics
SN - 1607-324X
IS - 3
ER -