Pii: S0166-1280(00)00405-x
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چکیده
We report on the implementation and initial applications of an integral-driven algorithm of the configuration-selecting multireference configuration interaction method for massively parallel architectures with distributed memory. The transition-residue based matrix element evaluation allows the treatment of Hilbert spaces of 10 determinants, correlating up to 50 electrons. We demonstrate the scalability of the method for up to 128 nodes on the IBM-SP2 and for up to 256 nodes on the CRAY-T3E and report calculations of the vertical excitation energies of benzene and of members of the first row transition metal dihalide family. q 2000 Elsevier Science B.V. All rights reserved.
منابع مشابه
Pii: S0166-1280(98)00551-x
The Direct Reaction Field approach is briefly reviewed. Preliminary reports of the calculations on solvent induced shifts in the p* ← n transition of acetone in various solvents, and the dissociation of tert-butyl chloride in water are given. q 1999 Elsevier Science B.V. All rights reserved.
متن کاملPii: S0166-1280(99)00011-1
s / Journal of Molecular Structure (Theochem) 463 (1999) 41–43 43 Potential energy surfaces and dynamics of chemical reactions
متن کاملPii: S0166-1280(00)00423-1
We contend that the dependence of traditional density functional theory (DFT) on the one-electron density alone is both its strength and its weakness. We argue that progress beyond Kohn–Sham DFT involves the introduction of two-electron information and present intracules as a natural and concise source of this. We define special cases called the Jand K-intracules and discuss these in the contex...
متن کاملPii: S0166-1280(99)00412-1
Local exchange-correlation functionals are defined for different systems with spherical symmetry, by requiring that they reproduce the correct exchange-correlation energy and exchange-correlation potential (up to a constant). For comparison, the results with the uniform electron gas local density approximation and a generalized gradient approximation are also shown. q 2000 Elsevier Science B.V....
متن کاملMicrobiology: Intimate strangers
A more robust view of the diversity of prokaryotes has come from sequencing rRNAs amplified directly from environmental samples. This approach has now been used to examine microbial communities in the human body, revealing populations rich in undescribed species whose impact on humans remains to be determined.
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تاریخ انتشار 2000