Literature DB >> 20949980

Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.

Toru Shiozaki1, Hans-Joachim Werner.   

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.

Entities:  

Year:  2010        PMID: 20949980     DOI: 10.1063/1.3489000

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  3 in total

1.  A quantitative tool to establish magic number clusters, ε3, applied in small silicon clusters, Si2-11.

Authors:  Gabriel F S Fernandes; Francisco B C Machado; Luiz F A Ferrão
Journal:  J Mol Model       Date:  2018-07-13       Impact factor: 1.810

2.  Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis.

Authors:  Benjamin Helmich-Paris; Stefan Knecht
Journal:  J Chem Phys       Date:  2017-06-14       Impact factor: 3.488

3.  Single-Root Multireference Brillouin-Wigner Perturbative Approach to Excitation Energies.

Authors:  Sudip Chattopadhyay
Journal:  ACS Omega       Date:  2021-01-07
  3 in total

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