Performs vibrational pertubration theory calculation
Parameters:
| Name |
Type |
Description |
Default |
inp |
VPTInput
|
|
required
|
Returns:
| Type |
Description |
VPTResult
|
|
Source code in pyvpt2/vpt2.py
| def vpt2_from_schema(inp: VPTInput) -> VPTResult:
"""
Performs vibrational pertubration theory calculation
Parameters
----------
inp: VPInput
Input schema
Returns
-------
VPTResult
VPT2 results schema
"""
from qcelemental.models.molecule import Molecule
if isinstance(inp, dict):
inp = VPTInput(**inp)
elif isinstance(inp, VPTInput):
inp = inp.copy()
else:
raise AssertionError("Input type not recognized.")
mol = inp.molecule
kwargs = process_options_keywords(**inp.keywords)
qc_specification = inp.input_specification[0]
if len(inp.input_specification) == 1:
qc_specification2 = inp.input_specification[0]
else:
qc_specification2 = inp.input_specification[1]
kwargs.update({"MULTILEVEL": True})
mol = mol.orient_molecule()
mol = mol.dict()
mol.update({"fix_com": True, "fix_orientation": True})
mol = Molecule(**mol)
#rotor_type = check_rotor(mol)
plan = hessian_planner(mol, qc_specification, **kwargs)
if kwargs.get("RETURN_PLAN", False):
return plan
else:
with psi4.p4util.hold_options_state():
plan.compute()
harmonic_result = plan.get_results()
plan = vpt2_from_harmonic(harmonic_result, qc_specification2, **kwargs)
plan.compute()
quartic_result = plan.get_results()
result_dict = process_vpt2(quartic_result, **kwargs)
return result_dict
|