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.. module:: ase.calculators.qchem
======
Q-Chem
======
.. image:: ../../static/qchem.png
:target: https://www.q-chem.com/
:scale: 40
`Q-Chem <https://www.q-chem.com/>`_ is a comprehensive ab initio quantum
chemistry package for accurate predictions of molecular structures,
reactivities, and vibrational, electronic and NMR spectra.
Setup
=====
.. highlight:: bash
You first need to install a working copy of Q-Chem for ASE to call;
follow the instructions on the `Q-Chem website <https://www.q-chem.com/>`_.
The default command that ASE will use to start Q-Chem is
``qchem PREFIX.inp PREFIX.out``.
Examples
========
.. highlight:: python
An simple example of running a geometry optimization using the QChem calculator
in the python interface::
from ase.build import molecule
from ase.calculators.qchem import QChem
from ase.optimize import LBFGS
mol = molecule('C2H6')
calc = QChem(label='calc/ethane',
method='B3LYP',
basis='6-31+G*')
mol.calc = calc
opt = LBFGS(mol)
opt.run()
See the source code link below for further details.
.. autoclass:: QChem
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