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Effective core potential calculations for some hydrocarbons
Author(s) -
Topiol Sid,
Pople John A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140825
Subject(s) - basis set , valence (chemistry) , chemistry , electronic structure , core electron , valence electron , atomic physics , computational chemistry , hartree–fock method , electron , molecular physics , physics , density functional theory , quantum mechanics , organic chemistry
Electronic structure calculations are performed using the coreless Hartree‐Fock (CHF) effective potential scheme. Comparisons between all‐electron and CHF valence electron energetic and structural results are made with a fixed all‐electron basis set (6‐31G). Also presented are the results of calculations using a split valence basis set that has been energetically optimized to the CHF local potential (CHF‐LP‐31G).