期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 24, 期 6, 页码 714-726出版社
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.10210
关键词
graphical unitary group approach; distinct row table; loop construction; analytic gradient; fullerene C-76 triplet states
The graphical unitary group approach has been applied in an efficient implementation of a general multireference configuration interaction (MRCI) method for use with small active molecular orbital spaces in a semiempirical framework. Gradients can be computed analytically for molecular orbitals from a closed-shell or a half-electron open-shell Hartree-Fock calculation. CPU times for single point energy and gradient calculations are reported. The code allows MRCI geometry optimizations of large molecules, as illustrated for the singlet ground state and the four lowest triplet states of fullerene C-76. (C) 2003 Wiley Periodicals, Inc.
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