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Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

✍ Scribed by Martin Feyereisen; George Fitzgerald; Andrew Komornicki

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 400 KB
Volume: 208
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)87156-w

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✦ Synopsis

We use the resolution of the identity (RI ) as a convenient way to replace the use of four-index two-electron integrals with linear combinations of three-index integrals. The method is broadly applicable to a wide range of problems in quantum chemistry. We demonstrate the effectiveness of RI for the calculation of MP2 energies. For the water dimer, agreement within 0.1 kcai/mol is obtained with respect to exact MP2 calculations. The RI-MP2 energies require only about 10% of the time required by conventional MP2.

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