A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approach
We describe some details related to a new, general, and efficient implementation of the BSSE‐free SCF and second‐order Møller–Plesset perturbation theories of intermolecular interactions, based on the “Chemical Hamiltonian Approach” (CHA). The program is applicable for both open‐shell and closed‐she...
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| Published in | Journal of computational chemistry Vol. 27; no. 13; pp. 1505 - 1516 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
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Wiley Subscription Services, Inc., A Wiley Company
01.10.2006
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| Abstract | We describe some details related to a new, general, and efficient implementation of the BSSE‐free SCF and second‐order Møller–Plesset perturbation theories of intermolecular interactions, based on the “Chemical Hamiltonian Approach” (CHA). The program is applicable for both open‐shell and closed‐shell systems and for an arbitrary number of interacting subsystems. With the new program the CHA method is faster than the usual “counterpoise correction” scheme for single point calculations, especially for clusters consisting of several molecules. The numerical results provided by these conceptually different schemes, however, have again found to be very close to each other. The CHA scheme is particularly good for providing truly BSSE‐free MP2 data for intermolecular potentials. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 1505–1516, 2006 |
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| AbstractList | We describe some details related to a new, general, and efficient implementation of the BSSE-free SCF and second-order Møller-Plesset perturbation theories of intermolecular interactions, based on the "Chemical Hamiltonian Approach" (CHA). The program is applicable for both open-shell and closed-shell systems and for an arbitrary number of interacting subsystems. With the new program the CHA method is faster than the usual "counterpoise correction" scheme for single point calculations, especially for clusters consisting of several molecules. The numerical results provided by these conceptually different schemes, however, have again found to be very close to each other. The CHA scheme is particularly good for providing truly BSSE-free MP2 data for intermolecular potentials. Abstract We describe some details related to a new, general, and efficient implementation of the BSSE‐free SCF and second‐order Møller–Plesset perturbation theories of intermolecular interactions, based on the “Chemical Hamiltonian Approach” (CHA). The program is applicable for both open‐shell and closed‐shell systems and for an arbitrary number of interacting subsystems. With the new program the CHA method is faster than the usual “counterpoise correction” scheme for single point calculations, especially for clusters consisting of several molecules. The numerical results provided by these conceptually different schemes, however, have again found to be very close to each other. The CHA scheme is particularly good for providing truly BSSE‐free MP2 data for intermolecular potentials. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 1505–1516, 2006 We describe some details related to a new, general, and efficient implementation of the BSSE‐free SCF and second‐order Møller–Plesset perturbation theories of intermolecular interactions, based on the “Chemical Hamiltonian Approach” (CHA). The program is applicable for both open‐shell and closed‐shell systems and for an arbitrary number of interacting subsystems. With the new program the CHA method is faster than the usual “counterpoise correction” scheme for single point calculations, especially for clusters consisting of several molecules. The numerical results provided by these conceptually different schemes, however, have again found to be very close to each other. The CHA scheme is particularly good for providing truly BSSE‐free MP2 data for intermolecular potentials. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 1505–1516, 2006 We describe some details related to a new, general, and efficient implementation of the BSSE-free SCF and second-order M∅ller-Plesset perturbation theories of intermolecular interactions, based on the "Chemical Hamiltonian Approach" (CHA). The program is applicable for both open-shell and closed-shell systems and for an arbitrary number of interacting subsystems. With the new program the CHA method is faster than the usual "counterpoise correction" scheme for single point calculations, especially for clusters consisting of several molecules. The numerical results provided by these conceptually different schemes, however, have again found to be very close to each other. The CHA scheme is particularly good for providing truly BSSE-free MP2 data for intermolecular potentials. [PUBLICATION ABSTRACT] |
| Author | Asturiol, D. Salvador, P. Mayer, I. |
| Author_xml | – sequence: 1 givenname: P. surname: Salvador fullname: Salvador, P. email: pedro.salvador@udg.es organization: Department of Chemistry and Institute of Computational Chemistry, University of Girona, 17071 Girona, Spain – sequence: 2 givenname: D. surname: Asturiol fullname: Asturiol, D. organization: Department of Chemistry and Institute of Computational Chemistry, University of Girona, 17071 Girona, Spain – sequence: 3 givenname: I. surname: Mayer fullname: Mayer, I. organization: Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, P.O. Box 17, Hungary |
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| Cites_doi | 10.1073/pnas.191266498 10.1021/jp037372p 10.1063/1.1423941 10.1063/1.1650306 10.1002/1096-987X(20010130)22:2<196::AID-JCC7>3.0.CO;2-Y 10.1002/qua.560230203 10.1016/0166-1280(88)80500-1 10.1016/S0009-2614(97)00689-1 10.1002/qua.982 10.1016/0009-2614(94)00523-0 10.1016/0166-1280(91)85271-8 10.1002/qua.10827 10.1021/jp055443+ 10.1021/jp952779i 10.1021/cr00031a007 10.1063/1.465599 10.1080/002689796173877 10.1021/j100113a002 10.1002/qua.560360307 10.1063/1.478908 10.1016/0009-2614(87)80427-X 10.1016/0009-2614(92)85415-7 10.1063/1.459332 10.1080/00268977000101561 10.1002/jcc.1042 10.1021/jp047502 10.1063/1.477158 10.1080/0026897031000099880 10.1002/(SICI)1097-461X(1998)70:1<41::AID-QUA3>3.0.CO;2-5 10.1063/1.476931 |
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| SubjectTerms | BSSE-free SCF Chemical Hamiltonian Approach Chemical reactions Molecular biology Molecular structure MP2 Theory |
| Title | A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approach |
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