Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy.

Kupka, Teobald; Buczek, Aneta; Broda, Malgorzata A; Mnich, Adrianna; Kar, Tapas.

Afiliação

Kupka T; Faculty of Chemistry, University of Opole, 48, Oleska Street, 45-052, Opole, Poland. teobaldk@gmail.com.
Buczek A; Faculty of Chemistry, University of Opole, 48, Oleska Street, 45-052, Opole, Poland.
Broda MA; Faculty of Chemistry, University of Opole, 48, Oleska Street, 45-052, Opole, Poland.
Mnich A; Faculty of Chemistry, University of Opole, 48, Oleska Street, 45-052, Opole, Poland.
Kar T; Department of Chemistry and Biochemistry, Utah State University, Logan, UT, 84322-0300, USA. tapas.kar@usu.edu.

J Mol Model ; 25(10): 313, 2019 Sep 12.

Article em En | MEDLINE | ID: mdl-31515612