Gaussian-2 theory using reduced Mo/ller–Plesset orders

Journal of Chemical Physics - Tập 98 Số 2 - Trang 1293-1298 - 1993
Larry A. Curtiss1, Krishnan Raghavachari2, John A. Pople3
1Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439
2AT&T Bell Laboratories, Murray Hill, New Jersey, 07974
3Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvannia 15213

Tóm tắt

Two variations of Gaussian-2 (G2) theory are presented. In the first, referred to as G2 (MP2) theory, the basis-set-extension energy corrections are obtained at the 2nd order Mo/ller–Plesset (MP2) level and in the second, referred to as G2(MP3) theory, they are obtained at the MP3 level. The methods are tested out on the set of 125 systems used for validation of G2 theory [J. Chem Phys. 94, 7221 (1991)]. The average absolute deviation of the G2(MP2) and G2(MP3) theories from experiment are 1.58 and 1.52 kcal/mol, respectively, compared to 1.21 kcal/mol for G2 theory. The new methods provide significant savings in computational time and disk storage.

Từ khóa


Tài liệu tham khảo

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Thông tin
Thông tin xuất bản

Journal of Chemical Physics

Tập 98 Số 2

1293-1298

Thông tin tác giả