Heuristic computation of the rovibrational G matrix in optimized molecule-fixed axes. Gmat 2.1

Computer Physics Communications

Volumn 181, Issue 8, 2010, Pages 1471-1475

  Castro, M E ^a   Nino A ^a   Munoz Caro C ^a  

^a UNIVERSITY OF CASTILLA LA MANCHA   (Spain)

Author keywords

Optimal Euler angles; Rotation matrix; Rovibrational G matrix; Unambiguous molecule fixed axes

Indexed keywords

CAMBRIDGE; CAMBRIDGE UNIVERSITY; CATALOGUE IDENTIFIERS; COMPUTATIONAL GRIDS; COMPUTER CLUSTERS; COUPLING ELEMENT; DISTRIBUTED PROGRAM; EULER ANGLES; G MATRICES; GLOBAL MINIMA; GLOBAL SEARCH; HEURISTIC GLOBAL OPTIMIZATION; HYBRID METHOD; IRELAND; MOLECULAR CONFIGURATIONS; NUCLEAR COORDINATES; OPERATING SYSTEMS; OPTIMAL SELECTION; POTENTIAL ENERGY HYPER SURFACES; PRINCIPAL AXES; PROGRAMMING LANGUAGE; PURE-ROTATION; REFERENCE FRAME; ROTATION MATRICES; ROTATIONAL KINETICS; ROVIBRATIONAL G MATRIX; ROVIBRATIONAL HAMILTONIANS; RUNNING TIME; SCIENTIFIC COMPUTING; SOLUTION METHODS; TEST DATA; VIBRATIONAL HAMILTONIAN;

ANNEALING; ARTS COMPUTING; COMPUTATIONAL METHODS; COST FUNCTIONS; COSTS; GLOBAL OPTIMIZATION; GRID COMPUTING; HAMILTONIANS; HEURISTIC ALGORITHMS; LIBRARIES; MATRIX ALGEBRA; MOLECULAR ORIENTATION; NICKEL COMPOUNDS; PRESSES (MACHINE TOOLS); ROTATION; TEST FACILITIES; TOOLS; WINDOWS OPERATING SYSTEM;

SIMULATED ANNEALING;

EID: 77953129167     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2010.04.016     Document Type: Article

References (12)

1. Castro M.E., Niño A., and Muñoz-Caro C. Comput. Phys. Comm. 180 (2009) 1183
2. Kirkpatrick S., Gelatt Jr. C.D., and Vecchi M.P. Science 220 4598 (1983) 671
3. Press W.H., Flannery B.P., Teukolsky S.A., and Vetterling W.T. Numerical Recipes. The Art of Scientific Computing (2007), Cambridge University Press, Cambridge
4. Pickett H.M. J. Chem. Phys. 56 (1972) 1715
5. Harthcock M.A., and Laane J. J. Chem. Phys. 89 (1985) 4231
6. Castro M.E., Niño A., and Muñoz-Caro C. Comput. Phys. Comm. 181 (2010) 967
7. Meyer R., and Günthard Hs.H. J. Chem. Phys. 49 (1968) 1510
8. Goldstein H. Classical Mechanics. second edition (1980), Addison-Wesley Publishing Company, USA
9. Eckart C. Phys. Rev. 47 (1935) 552
10. M.E. Castro, C. Muñoz-Caro, A. Niño, Int. J. Quant. Chem. (2010), in press
11. Belloche A., Garrod R.T., Müller H.S.P., Menten K.M., Comito C., and Schilke P. Astron. Astrophys. 499 1 (2009) 215
12. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J.A., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03 program. Revision A.1 (2003), Gaussian, Inc., Pittsburgh PA