... calculations is usually the time-limiting step, for large systems the cost of the standard Coulomb (and possible exchange for hybrid functionals) contributions to the Fock matrix due to two -electron integrals becomes the dominant part of the calculations ...
... Integral and integral modification options: $ECP $EFIELD $INTGRL $FMM $TRANS ... integrals (default) print dipole integrals also print quadrupole integrals also ... integrals and integrals needed for Schwarz screening are calculated, 2-e integrals ...
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Ссылки http://classic.chem.msu.su/gran/gamess/Firefly_input_rev002.pdf -- 1294.1 Кб -- 01.03.2009 Похожие документы
... Sat Dec 11 '10 10:16am Coulomb integrals in the basis of molecular orbitals Dmitry ... Sat Dec 11 '10 8:01pm Re: Coulomb integrals in the basis of molecular orbitals Alex ...
... and averaging over thermally available vibrational states.102 Remarkably, XMCQDPT2 computations on retinal molecule, including all required integral transformation and CI steps, took as fast as ca. 3250 seconds of wall clock time running on fourcore ...
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Ссылки http://classic.chem.msu.su/gran/gamess/JChemPhys_134_214113.pdf -- 854.0 Кб -- 07.06.2011 Похожие документы