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Pseudospectral multireference single and double excitation configuration interaction (1995)

Martinez, Todd J. ; Carter, Emily A.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 102 (1995), S. 7564-7572

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We present a pseudospectral formulation of the multireference single and double excitation configuration interaction method. A formal scaling advantage is achieved and practical timings are presented. The accuracy of the pseudospectral approximation within this method is probed for a variety of test cases. The method is typically accurate to within 1 mhartree while being up to six times faster than conventional codes. © 1995 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.469088

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