Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
M Feyereisen, G Fitzgerald, A Komornicki - Chemical physics letters, 1993 - Elsevier
We use the resolution of the identify (RI) as 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
effectivenes of RI for the calculation of MP2 energies. For the water dimer, agreement within
0.1 kcal/mol is obtained with respect to exact MP2 calculations. The RI-MP2 energies
require only about 10% of the time required by conventional MP2.
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
effectivenes of RI for the calculation of MP2 energies. For the water dimer, agreement within
0.1 kcal/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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