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Many of the methods we are interested in require computing the energy of a molecule using several basis sets.
In tests/python/integration_tests/composichem/test_with_nwx.py the basis set is set to 'sto-3g'.
Rerun the calculation in test_with_nwx.py three times, once for each of the following basis sets: 'aug-cc-pvdz', 'aug-cc-pvtz', and 'aug-cc-pvqz'. For each calculation print out the value of 'egy' and note it.
In tests/python/unit_tests/composichem/ create a Python file which contains a module satisfying the AOEnergy property type that looks at the basis set and molecule it is given and returns the correct energy.
Many of the methods we are interested in require computing the energy of a molecule using several basis sets.
tests/python/integration_tests/composichem/test_with_nwx.py
the basis set is set to'sto-3g'
.test_with_nwx.py
three times, once for each of the following basis sets:'aug-cc-pvdz'
,'aug-cc-pvtz'
, and'aug-cc-pvqz'
. For each calculation print out the value of'egy'
and note it.tests/python/unit_tests/composichem/
create a Python file which contains a module satisfying theAOEnergy
property type that looks at the basis set and molecule it is given and returns the correct energy.AOBasisSet
object: https://github.com/NWChemEx/Chemist/blob/master/tests/python/unit_tests/basis_set/test_ao_basis_set.py#L126 ("name"
on 145 should be'aug-cc-pvdz'
for running the calculation with'aug-cc-pvdz'
,'aug-cc-pvtz'
for using'aug-cc-pvtz'
, etc.The text was updated successfully, but these errors were encountered: