chrinide/xyz-wfn-db

Collection of xyz structures and wfn files

xyz-wfn-db

Collection of xyz structures and wfn files

The following set of structures were optimized at aug-cc-pvdz/pbe0 with d3 dispersion, using pyscf coupled with the pyberny solver an and own interface to grimme program available

• molecules
• aromatic
• dimers
• tms

The diatomic set were optimized at the same functional level diatomic but using a def2-tzvpd basis set.

All molecules in the test contain only singlet states, in some cases like B2 or O2, among others, does not correspond to the ground state. Carefull must be taken with these potential problematic systems, so in the case of dimers a stability test was performed.

In a final step a T1 diagnostic was performed (althought this test can not be fully realiable https://arxiv.org/abs/1806.05115) and the potentially problematic or multirefence systems were separated inside each folder in the multiref folder.

The isomer set and the pes-dimers contains files were taken from the MGCDB84 database (https://nmardirossian.wixsite.com/ks-dft/density-functionals) except for the alanine and glycine isomers that were optimized at MP2/cc-pvtz level