BRIANQC

Input File	Description
brianqc/pentacene	Pentacene with cc-pvdz, b3lyp with eml(50,110) grid
brianqc/single-point-dft	Water with sto-3g, b3lyp with sg1 grid
brianqc/high-angular-momentum	Water with cc-pvqz
brianqc/single-point-hf	Water with sto-3g
brianqc/geometry-optimization-hf-uhf	Geometry optimization for 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/geometry-optimization-dft	Geometry optimization for ethane with sto-3g, b3lyp with sg1 grid
brianqc/frequency-hf-uhf	Hydroxyl with sto-3g frequencies
brianqc/geometry-optimization-hf-rohf	Geometry optimization for hydroxyl with sto-3g
brianqc/linear-dependence	Water with modified sto-3g to test linearly-dependent basis
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/geometry-optimization-hf	Geometry optimization for ethane with sto-3g
brianqc/single-point-hf-uhf	Hydroxyl with sto-3g
brianqc/frequency-hf	Water with sto-3g frequencies
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/single-point-hf-rohf	Hydroxyl with sto-3g
brianqc/single-point-dft-uhf	Hydroxyl with sto-3g, b3lyp with sg1 grid