BRIANQC

Input File

Description

brianqc/single-point-hf-uhf

Hydroxyl with sto-3g

brianqc/geometry-optimization-dft-lrc

Geometry optimization for ethane with sto-3g, wb97x long-range corrected functional with sg1 grid

brianqc/single-point-dft-nlc

Water with sto-3g, lc-vv10 with sg1 grid the vv10 b and c parameters are manually set to also check dft parameter passing through the BrianQC API

brianqc/frequency-hf-uhf

Hydroxyl with sto-3g frequencies

brianqc/single-point-dft-lrc

Water with sto-3g, wb97x long-range corrected functional with sg1 grid the omega of the functional is manually set to also check dft parameter passing through the BrianQC API

brianqc/high-angular-momentum

Water with cc-pvqz

brianqc/single-point-dft

Water with sto-3g, b3lyp with sg1 grid

brianqc/geometry-optimization-hf-rohf

Geometry optimization for hydroxyl with sto-3g

brianqc/geometry-optimization-dft

Geometry optimization for ethane with sto-3g, b3lyp with sg1 grid

brianqc/single-point-hf

Water with sto-3g

brianqc/frequency-hf

Water with sto-3g frequencies

brianqc/pentacene

Pentacene with cc-pvdz, b3lyp with eml(50,110) grid

brianqc/single-point-hf-rohf

Hydroxyl with sto-3g

brianqc/geometry-optimization-hf-uhf

Geometry optimization for hydroxyl with sto-3g

brianqc/geometry-optimization-hf

Geometry optimization for ethane with sto-3g

brianqc/linear-dependence

Water with modified sto-3g to test linearly-dependent basis

brianqc/single-point-dft-uhf

Hydroxyl with sto-3g, b3lyp with sg1 grid