Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster–configuration interaction method. I. HAX-type molecules

Masahiro Ehara; Fumito Oyagi; Yoko Abe; Ryoichi Fukuda; Hiroshi Nakatsuji

doi:10.1063/1.3617233

Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster–configuration interaction method. I. HAX-type molecules

The Journal of Chemical Physics ◽

10.1063/1.3617233 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044316 ◽

Cited By ~ 9

Author(s):

Masahiro Ehara ◽

Fumito Oyagi ◽

Yoko Abe ◽

Ryoichi Fukuda ◽

Hiroshi Nakatsuji

Keyword(s):

Excited State ◽

Configuration Interaction ◽

Vibrational Frequencies ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration

Download Full-text

Valence ionization spectra of group six metal hexacarbonyls studied by the symmetry-adapted cluster-configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.3257963 ◽

2009 ◽

Vol 131 (17) ◽

pp. 174303 ◽

Cited By ~ 11

Author(s):

Ryoichi Fukuda ◽

Seigo Hayaki ◽

Hiroshi Nakatsuji

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration ◽

Metal Hexacarbonyls

Download Full-text

Theoretical study of the singlet and triplet vertical electronic transitions of styrene by the symmetry adapted cluster-configuration interaction method

Chemical Physics ◽

10.1016/j.chemphys.2004.03.028 ◽

2004 ◽

Vol 302 (1-3) ◽

pp. 125-134 ◽

Cited By ~ 8

Author(s):

Jian Wan ◽

Hiroshi Nakatsuji

Keyword(s):

Configuration Interaction ◽

Theoretical Study ◽

Electronic Transitions ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration

Download Full-text

Calculation of Dyson orbitals using a symmetry-adapted-cluster configuration-interaction method for electron momentum spectroscopy:N2andH2O

Physical Review A ◽

10.1103/physreva.83.062706 ◽

2011 ◽

Vol 83 (6) ◽

Cited By ~ 21

Author(s):

Y. R. Miao ◽

C. G. Ning ◽

J. K. Deng

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Electron Momentum ◽

Cluster Configuration

Download Full-text

Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.1351880 ◽

2001 ◽

Vol 114 (12) ◽

pp. 5117-5123 ◽

Cited By ~ 40

Author(s):

Jian Wan ◽

Masahiko Hada ◽

Masahiro Ehara ◽

Hiroshi Nakatsuji

Keyword(s):

Configuration Interaction ◽

Electronic Excitation ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration

Download Full-text

An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster–configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices

The Journal of Chemical Physics ◽

10.1063/1.4897561 ◽

2014 ◽

Vol 141 (15) ◽

pp. 154104 ◽

Cited By ~ 10

Author(s):

Ryoichi Fukuda ◽

Masahiro Ehara

Keyword(s):

Charge Transfer ◽

Configuration Interaction ◽

Electronic Excitation ◽

Computational Scheme ◽

Interaction Method ◽

Configuration Interaction Method ◽

Excitation Energies ◽

Excitation Spectra ◽

Cluster Configuration

Download Full-text

Optical absorption and fluorescence of PRODAN in solution: Quantum chemical study based on the symmetry-adapted cluster-configuration interaction method

Chemical Physics Letters ◽

10.1016/j.cplett.2012.09.062 ◽

2012 ◽

Vol 552 ◽

pp. 53-57 ◽

Cited By ~ 15

Author(s):

Ryoichi Fukuda ◽

Rungtiwa Chidthong ◽

Roberto Cammi ◽

Masahiro Ehara

Keyword(s):

Optical Absorption ◽

Configuration Interaction ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration

Download Full-text

Theoretical fine spectroscopy with symmetry-adapted-cluster configuration-interaction method: Outer- and inner-valence ionization spectra of furan, pyrrole, and thiophene

The Journal of Chemical Physics ◽

10.1063/1.1929730 ◽

2005 ◽

Vol 122 (23) ◽

pp. 234319 ◽

Cited By ~ 38

Author(s):

Masahiro Ehara ◽

Yuhki Ohtsuka ◽

Hiroshi Nakatsuji ◽

Masahiko Takahashi ◽

Yasuo Udagawa

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration

Download Full-text

Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method

The Journal of Chemical Physics ◽

10.1063/1.2162892 ◽

2006 ◽

Vol 124 (5) ◽

pp. 054110 ◽

Cited By ~ 23

Author(s):

Yuhki Ohtsuka ◽

Hiroshi Nakatsuji

Keyword(s):

Configuration Interaction ◽

Open Shell ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration

Download Full-text

Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity

The Journal of Chemical Physics ◽

10.1063/1.464709 ◽

1993 ◽

Vol 98 (9) ◽

pp. 7179-7184 ◽

Cited By ~ 42

Author(s):

Hiroshi Nakatsuji ◽

Masahiro Ehara

Keyword(s):

High Spin ◽

Configuration Interaction ◽

Spin Multiplicity ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration

Download Full-text

Theoretical study on molecular and dissociative chemisorptions of an O2 molecule on an Ag surface: dipped adcluster model combined with symmetry-adapted cluster-configuration interaction method

Chemical Physics Letters ◽

10.1016/0009-2614(90)85346-e ◽

1990 ◽

Vol 174 (3-4) ◽

pp. 283-286 ◽

Cited By ~ 41

Author(s):

Hiroshi Nakatsuji ◽

Hiromi Nakai

Keyword(s):

Configuration Interaction ◽

Theoretical Study ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration

Download Full-text