The local correlation treatment. II. Implementation and tests
作者： Svein Saebo , Peter Pulay
DOI: 10.1063/1.454111
关键词:
摘要: Computational results are reported which demonstrate the performance of local correlation method, including convergence behavior and supercomputer timing. Calculations at MP4(SDQ) level with 6‐311G** basis have been carried out for molecules as big octatetraene, demonstrating that, using approach, highly accurate calculations feasible quite large molecules.
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(32)
Advanced theories and computational approaches to the electronic structure of molecules D. Reidel Pub. Co. , Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers. ,(1984) , 10.1007/978-94-009-6451-8
Geometrical derivatives of energy surfaces and molecular properties D. Reidel , Sold and distributed in the U.S.A. and Canada by Kluwer Academic Publishers. ,(1986) , 10.1007/978-94-009-4584-5
Gustavo E. Scuseria, Timothy J. Lee, Henry F. Schaefer, Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method Chemical Physics Letters. ,vol. 130, pp. 236- 239 ,(1986) , 10.1016/0009-2614(86)80461-4
Methods of Electronic Structure Theory Plenum Press. ,(1977) , 10.1007/978-1-4757-0887-5
Peter Pulay, Svein Saeb�, Orbital-invariant formulation and second-order gradient evaluation in MOller-Plesset perturbation theory Theoretical Chemistry Accounts. ,vol. 69, pp. 357- 368 ,(1986) , 10.1007/BF00526697
Svein Saebo/, Peter Pulay, Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method Journal of Chemical Physics. ,vol. 86, pp. 914- 922 ,(1987) , 10.1063/1.452293
R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Journal of Chemical Physics. ,vol. 72, pp. 650- 654 ,(1980) , 10.1063/1.438955
B. M. Axilrod, E. Teller, Interaction of the van der Waals Type Between Three Atoms The Journal of Chemical Physics. ,vol. 11, pp. 299- 300 ,(1943) , 10.1063/1.1723844
W. Förner, J. Ladik, P. Otto, J. C̄ížek, Coupled-cluster studies. II. The role of localization in correlation calculations on extended systems Chemical Physics. ,vol. 97, pp. 251- 262 ,(1985) , 10.1016/0301-0104(85)87035-X
Dieter Cremer, THEORETICAL DETERMINATION OF MOLECULAR STRUCTURE AND CONFORMATION. 9. OZONOLYSIS OF FLUOROALKENES Journal of the American Chemical Society. ,vol. 103, pp. 3633- 3638 ,(1981) , 10.1021/JA00403A003