Dataset for A New Generation of Effective Core Potentials for Correlated Calculations

Bennett, M. Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; Wang, Guangming; Shulenburger, Luke; Mitas, Lubos

basis sets effective core potentials coupled cluster CPSFM simulation pseudopotentials ECP electron correlation

Organizations

CPSFM

Year

2017

Source Name

pub_65_bennett_new

Contacts

Michael Chandler Bennett (mcbennet@ncsu.edu) Cody Allen Melton (camelto2@ncsu.edu) Lubos Mitas (lmitas@ncsu.edu)

DOI

10.18126/M2DK97 View on Datacite

Get the Data

Dataset includes all input and output files of calculations performed in the work "A new generation of effective core potentials for correlated calculations" as well as effective core potentials and correlation consistent basis sets generated in the study.