Analytical nuclear gradients of the explicitly correlated Møller–Plesset second-order energy
The analytical computation of nuclear gradients has been derived and implemented for the
explicitly correlated second-order Møller–Plesset method (MP2-F12). The implementation
has been accomplished in the Turbomole program package for ansatz MP2-F12/2* A. A
Slater-type geminal expanded in six Gaussian geminals (STG-6G), a complementary
auxiliary basis set (CABS), and robust density fitting approximations are used. In addition, a
second-order perturbation theory correction for single excitations into the complementary …
explicitly correlated second-order Møller–Plesset method (MP2-F12). The implementation
has been accomplished in the Turbomole program package for ansatz MP2-F12/2* A. A
Slater-type geminal expanded in six Gaussian geminals (STG-6G), a complementary
auxiliary basis set (CABS), and robust density fitting approximations are used. In addition, a
second-order perturbation theory correction for single excitations into the complementary …
[PDF][PDF] Analytical nuclear gradients of the explicitly correlated Møller-Plesset second-order energy
S Höfener, W Klopper - Molecular Physics, 2010 - hal.science
The analytical computation of nuclear gradients has been derived and implemented for the
explicitly correlated second-order Møller-Plesset method (MP2-F12). The implementation
has been accomplished in the Turbomole program package for ansatz MP2-F12/2* A. A
Slatertype geminal expanded in six Gaussian geminals (STG-6G), a complementary
auxiliary basis set (CABS), and robust density fitting approximations are used. In addition, a
second-order perturbation theory correction for single excitations into the complementary …
explicitly correlated second-order Møller-Plesset method (MP2-F12). The implementation
has been accomplished in the Turbomole program package for ansatz MP2-F12/2* A. A
Slatertype geminal expanded in six Gaussian geminals (STG-6G), a complementary
auxiliary basis set (CABS), and robust density fitting approximations are used. In addition, a
second-order perturbation theory correction for single excitations into the complementary …
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