Detail

Dataset for "A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions"

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

Organizations

CPSFM

Year

2019

Source Name

wangguangming_new_generation_additions

Contacts

Guangming Wang

DOI

10.18126/RHKUIQMGZMAL View on Datacite
Data is included for K, Ca, Ga, Ge, As, Se, Br, Kr and other selected elements (H, He, Li, Be, F, Ne). Included are various directories including atomic and molecular data for various ECPs. Within each atom or molecule directory, we include data for the all-electron, uncorrelated core, and various ECPs considered in the paper. Additionally, "data_csv" contains molecular binding curves for a given basis set as csv files.