A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations

Chemical Physics Letters

Volumn 610-611, Issue , 2014, Pages 288-297

  Thomsen, Bo ^a   Yagi, Kiyoshi ^b   Christiansen, Ove ^a  

^a AARHUS UNIVERSITY   (Denmark)

^b RIKEN   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; ETHYLENE; GROUND STATE; LINEAR TRANSFORMATIONS; MATRIX ALGEBRA; NUMERICAL METHODS; ORTHOGONAL FUNCTIONS;

ANHARMONIC VIBRATIONAL CALCULATIONS; NORMAL COORDINATE; OPTIMAL COORDINATE; ORTHOGONAL MATRIX; SELF-CONSISTENT FIELD; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL COUPLED CLUSTERS; VIBRATIONAL WAVE FUNCTIONS;

WAVE FUNCTIONS;

EID: 84905736594     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2014.07.043     Document Type: Article

References (22)

1. T.C. Thompson, and D.G. Truhlar J. Chem. Phys. 77 1982 3031
2. R. Lefebvre Int. J. Quant. Chem. 23 1983 543
3. N. Moiseyev Chem. Phys. Lett. 98 1983 233
4. Z. Bacić, R.B. Gerber, and M.A. Ratner J. Phys. Chem. 90 1986 3606
5. A. Hidalgo, J. Zúniga, J.M. Francés, A. Bastida, and A. Requena Int. J. Quant. Chem. 40 1991 685
6. K. Yagi, M. Keçeli, and S. Hirata J. Chem. Phys. 137 2012 204118
7. B. Thomsen, K. Yagi, and O. Christiansen J. Chem. Phys. 140 2014 154102
8. K. Yagi, and H. Otaki J. Chem. Phys. 140 2014 084113
9. M.B. Hansen, M. Sparta, P. Seidler, O. Christiansen, and D. Toffoli J. Chem. Theor. Comp. 6 2010 235
10. S. Heislbetz, and G. Rauhut J. Chem. Phys. 132 2010 124102
11. F. Culot, and J. Livin Theor. Chim. Acta 89 1994 227
12. H. Meyer, F. Le Quere, C. Leonard, and F. Gatti Chem. Phys. 329 2006 179
13. S. Heislbetz, F. Pfeiffer, and G. Rauhut J. Chem. Phys. 134 2011 204108
14. W. Mizukami, and D.P. Tew J. Chem. Phys. 139 2013 194108
15. M.B. Hansen, O. Christiansen, and D. Toffoli J. Chem. Phys. 128 2008 174106
16. K. Yagi, K. Hirao, T. Taketsugu, M.W. Schmidt, and M.S. Gordon J. Chem. Phys. 121 2004 1383
17. K. Yagi SINDO 3.4 2013 RIKEN
18. M.J. Frisch et al. Gaussian 09 Revision D.01 2009 Gaussian Inc. Wallingford, CT
19. G.R. Low, and H.G. Kjaergaard J. Chem. Phys. 110 1999 9104
20. D.P. Schofield, and H.G. Kjaergaard Phys. Chem. Chem. Phys. 5 2003 3100
21. T. Salmi, V. Hänninen, A.L. Garden, H.G. Kjaergaard, J. Tennyson, and L. Halonen J. Phys. Chem. A 112 2008 6305
22. O. Christiansen et al. MidasCpp (Molecular Interactions, Dynamics and Simulation Chemistry Program Package in C++) 2014 University of Aarhus