Premium
Double and quadruple zeta contracted Gaussian basis sets for hydrogen through neon
Author(s) -
Thakkar Ajit J.,
Koga Toshikatsu,
Saito Maki,
Hoffmeyer Ruth E.
Publication year - 1993
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.560480835
Subject(s) - neon , gaussian , chemistry , perturbation theory (quantum mechanics) , atomic physics , basis (linear algebra) , hydrogen , computational chemistry , physics , mathematics , quantum mechanics , geometry , organic chemistry , argon
Koga and Thakkar's reoptimized (9s5p) and (12s7p) Gaussian basis sets for the atoms Li to Ne are contracted to [4s2p] and [7s4p], respectively, and their (4s) and (6s) sets for H and He are contracted to [2s] and [4s], respectively. The basis sets are tested by performing self‐cosistent‐field ( SCF ) geometry optimizations on LiH, BeH 2 , B 2 H 6 , CH 4 , NH 3 , H 2 O, and HF. The equilibrium geometries of hydrogen peroxide and hydrazine are determined at both the SCF and fourth‐order many‐body perturbation theory level. © 1993 John Wiley & Sons, Inc.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom