A note on geometric constraints in conical intersection optimizations

Journal of Molecular Structure: THEOCHEM

Volumn 731, Issue 1-3, 2005, Pages 173-175

  Takahashi, Ohgi ^a   Sumita, Masato ^b  

^a UNIVERSITY OF TSUKUBA   (Japan)

^b HOKKAIDO UNIVERSITY   (Japan)

Author keywords

Conical intersection; Hyperline; Projected gradient method; Relaxed scan

Indexed keywords

EID: 26044453209     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.03.051     Document Type: Article

References (11)

1. E. Teller J. Phys. Chem. 41 1937 109
2. G.J. Atchity, S.S. Xantheas, and K. Ruedenberg J. Chem. Phys. 95 1991 1862
3. D.R. Yarkony Acc. Chem. Res. 31 1998 511
4. F. Bernardi, M. Olivucci, and M.A. Robb Chem. Soc. Rev. 25 1996 321
5. M.J. Bearpark, M.A. Robb, and H.B. Schlegel Chem. Phys. Lett. 223 1994 269
6. I.J. Palmer, I.N. Ragazos, F. Bernardi, M. Olivucci, and M.A. Robb J. Am. Chem. Soc. 115 1993 673
7. A. Venturini, T. Vreven, F. Bernardi, M. Olivucci, and M.A. Robb Organometallics 14 1995 4953
8. A. Migani, M.A. Robb, and M. Olivucci J. Am. Chem. Soc. 125 2003 2804
9. O. Weingart, A. Migani, M. Olivucci, M.A. Robb, V. Buss, and P. Hunt J. Phys. Chem. A 108 2004 4685
10. O. Takahashi, and M. Sumita J. Chem. Phys. 121 2004 7030
11. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Reploge, J.A. Pople, gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998.