Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring Approach.

Khire, Subodh S; Gurav, Nalini D; Nandi, Apurba; Gadre, Shridhar R

Khire, Subodh S; Gurav, Nalini D; Nandi, Apurba; Gadre, Shridhar R.

Afiliação

Khire SS; Department of Scientific Computing, Modelling and Simulation, Savitribai Phule Pune University, Pune 411 007, India.
Gurav ND; Department of Scientific Computing, Modelling and Simulation, Savitribai Phule Pune University, Pune 411 007, India.
Nandi A; Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.
Gadre SR; Department of Scientific Computing, Modelling and Simulation, Savitribai Phule Pune University, Pune 411 007, India.

J Phys Chem A ; 126(8): 1458-1464, 2022 Mar 03.

Article em En | MEDLINE | ID: mdl-35170973

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article