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- W1998022181 abstract "Abstract 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 . © 2003 Wiley Periodicals, Inc. J Comput Chem 6: 714–726, 2003" @default.
- W1998022181 created "2016-06-24" @default.
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- W1998022181 date "2003-03-14" @default.
- W1998022181 modified "2023-10-14" @default.
- W1998022181 title "Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach" @default.
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- W1998022181 doi "https://doi.org/10.1002/jcc.10210" @default.
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