Effective Core Potentials and Metal Complexes - Open-Quantum-Platform/openqp GitHub Wiki

Different ways to use basis-sets in OpenQP

Basis-sets can be used in vairous ways based on users application, In the recent update of OpenQP the basis-set names converted to Basis Set Exchange(BSE) format and all basis-set are available now. If users choose basis sets with ECP, OpenQP automatically applies the ECP for related atoms, user are also able to use multiple basis-sets for a system or use an custom basis-set file. Below you can find all of the different ways of using basis-sets.

Basis Usage

[input]
system=
   35   0.000000000   0.000000000   0.000000000
   1    0.000000000   0.000000000   1.407611
charge=0
runtype=energy
basis=LANL2DZ
functional=bhhlyp
method=tdhf
  • basis = LANL2DZ: Simply choosing the basis-sets containing ECP like LANL2DZ, OpenQP will apply ECP for their related atoms, in this case Br(35).

Multiple Basis-Sets (I)

[input]
system=
   35   0.000000000   0.000000000   0.000000000
   1    0.000000000   0.000000000   1.407611
charge=0
runtype=energy
functional=bhhlyp
basis=aug-cc-pVDZ-PP,aug-cc-pVDZ
method=tdhf
  • basis=aug-cc-pVDZ-PP,aug-cc-pVDZ: Users can choose multiple basis-sets for their system and OpenQP will automatically apply each basis-set to each atom in order the same order of appearance in the system= section. This approach is recommended for relatively small molecules.

Custom Basis-Sets

[input]
system=
   35   0.000000000   0.000000000   0.000000000
   1    0.000000000   0.000000000   1.407611
charge=0
runtype=energy
functional=bhhlyp
basis=file:custom_basis.json
method=tdhf
  • basis=custom_basis.json: Using a custom basis-set or optimize basis-set are possible by giving the desired basis-set in .json format. (Always use small letters for custom basis-sets)

Multiple Basis-Sets (II)

[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
charge=0
method=tdhf
#basis=cc-pvdz
runtype=energy
functional=bhhlyp

[basis_set]
library=
 c1 6-31g
 c2 cc-pvdz
 h1 6-31g*
 h2 3-21g
  • [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 lable. This approach is recommended for relatively large molecules.

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