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Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (11): 1471-1475. Previous Articles Next Articles
Original Articles
甘正汀;苏克和;王育彬;文振翼
发布日期:
Gan Zhengting;Su Kehe;Wang Yubin;Wen Zhenyi
Published:
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An improved MRCISD program is reported in this paper. A series of comparable calculations was performed to test the functions and efficiency of the new code with respect to CISD in the Gaussian 94W and 98W programs. Several large-scale CI calculations on PC including 10^7 configuration functions and the approximate CI methods were also reported.
Key words: NULL
CLC Number:
O6-39
Gan Zhengting;Su Kehe;Wang Yubin;Wen Zhenyi. Improvements on the MRCISD program[J]. Acta Chimica Sinica, 2000, 58(11): 1471-1475.
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