BASIS_SET - Open-Quantum-Platform/openqp GitHub Wiki
[BASIS_SET]: Multiple Basis-Set Options
BASIS_SET Defaults
Keyword
Default
Description
library
empty
For each label, specify a basis-set
[Basis_Set]
Users can label atoms of a system and give each label a basis-sets, OpenQP will automatically apply each basis-set to related label. This approach is recommended for relatively large molecules.
[input]
system=
C 1.6062782722 1.5141391221 -1.8538091464 c1
C 1.8295756914 2.1530602256 -2.9302391911 c2
H 0.7846511041 1.8564598303 -1.2260835006 h1
H 2.0658311171 0.5858648490 -1.5523155830 h1
H 1.3961209467 3.0492511400 -3.1437367515 h2
H 2.3877626192 1.8783782433 -3.7562666130 h1
[basis_set]
library=
c1 6-31g
c2 cc-pvdz
h1 6-31g*
h2 3-21g