Input File Description
python/memdfjk compare MemJK and DiskJK
python/3-index-transforms examine JK packing forms
python/mints9 A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.
python/mints13 test fragment decomposition + to/from_dict
python/curve PsiAPI scanning a potential energy curve
python/pubchem PsiAPI pubchem access
python/energy PsiAPI energy example
python/cc54 CCSD dipole with user-specified basis set
python/mints2 A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.
python/vibanalysis compare analytic, findif by G, findif by E vibrational analyses for several mols