A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model
作者： Henrik Koch , Ove Christiansen , Rika Kobayashi , Poul Jørgensen , Trygve Helgaker
DOI: 10.1016/0009-2614(94)00898-1
关键词:
摘要: The coupled cluster singles and doubles (CCSD) model has been implemented using a direct atomic integral driven technique. integrals are generated in distributions with one fixed three free indices, distribution is stored fast memory together the amplitudes vector function. Little loss efficiency obtained compared to molecular orbital Sample calculations presented for HFCO containing 328 basis functions.
harvard.edu
elsevier.com
sci-hub.se 参考文章(14)
Gustavo E. Scuseria, Curtis L. Janssen, Henry F. Schaefer, An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations The Journal of Chemical Physics. ,vol. 89, pp. 7382- 7387 ,(1988) , 10.1063/1.455269
Henrik Koch, Rika Kobayashi, Alfredo Sanchez de Merás, Poul Jo/rgensen, Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function Journal of Chemical Physics. ,vol. 100, pp. 4393- 4400 ,(1994) , 10.1063/1.466321
George D. Purvis, Rodney J. Bartlett, A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples Journal of Chemical Physics. ,vol. 76, pp. 1910- 1918 ,(1982) , 10.1063/1.443164
Henrik Koch, Poul Jo/rgensen, Coupled cluster response functions Journal of Chemical Physics. ,vol. 93, pp. 3333- 3344 ,(1990) , 10.1063/1.458814
John F. Stanton, Jürgen Gauss, John D. Watts, Rodney J. Bartlett, A direct product decomposition approach for symmetry exploitation in many‐body methods. I. Energy calculations The Journal of Chemical Physics. ,vol. 94, pp. 4334- 4345 ,(1991) , 10.1063/1.460620
Timothy J. Lee, Julia E. Rice, An efficient closed-shell singles and doubles coupled-cluster method Chemical Physics Letters. ,vol. 150, pp. 406- 415 ,(1988) , 10.1016/0009-2614(88)80427-5
Henrik Koch, Hans Jørgen Aa Jensen, Poul Jørgensen, Trygve Helgaker, Gustavo E Scuseria, Henry F Schaefer III, Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications Journal of Chemical Physics. ,vol. 92, pp. 4924- 4940 ,(1990) , 10.1063/1.457710
Henrik Koch, Hans Jørgen Aa. Jensen, Poul Jørgensen, Trygve Helgaker, Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O Journal of Chemical Physics. ,vol. 93, pp. 3345- 3350 ,(1990) , 10.1063/1.458815
Thom H. Dunning, Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Journal of Chemical Physics. ,vol. 90, pp. 1007- 1023 ,(1989) , 10.1063/1.456153
Rika Kobayashi, Henrik Koch, Poul Jφrgensen, Calculation of frequency-dependent polarizabilities using coupled-cluster response theory Chemical Physics Letters. ,vol. 219, pp. 30- 35 ,(1994) , 10.1016/0009-2614(94)00051-4