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/content/aip/journal/jcp/133/14/10.1063/1.3489000
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/content/aip/journal/jcp/133/14/10.1063/1.3489000
2010-10-13
2016-12-03

Abstract

An explicitly correlated complete active space second-order perturbation (CASPT2-F12) method is presented which strongly accelerates the convergence of CASPT2 energies and properties with respect to the basis set size. A Slater-type geminal function is employed as a correlation factor to represent the electron-electron cusp of the wave function. The explicitly correlated terms in the wave function are internally contracted. The required density matrix elements and coupling coefficients are the same as in conventional CASPT2, and the additional computational effort for the F12 correction is small. The CASPT2-F12 method is applied to the singlet-triplet splitting of methylene, the dissociation energy of ozone, and low-lying excited states of pyrrole.

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