This module implements the SNS-MP2 method for computing dimer interaction energies described by McGibbon et al. [1]. It is implemented as a plugin for the Psi4 electronic structure method, and requires Psi4 version 1.1 or greater.
- First, you need to install a working copy of Psi4 1.1 or greater. Head to their website for installation instructions.
- Next, install this plugin using the following commands
# Grab the path to the Python interpreter used by your copy of Psi4
$ PSI4_PYTHON=$(head $(which psi4) -n 1 | sed -r 's/^.{2}//')
# Install the SNS-MP2 package with this copy of Python.
$ PSI4_PYTHON -m pip install .
Here's probably the simplest possible input file. It computes the interaction energy between two helium atoms separated by two angstroms.
molecule {
He 0 0 0
--
He 2 0 0
}
import snsmp2
energy('sns-mp2')
Copy the contents to a file called first-cak.dat.. To run the calculation,
execute
$ psi4 first-calc.dat
After it finishes, you can find the results in first-calc.out.
[1] R. T. McGibbon, A. G. Taube, A. G. Donchev, K. Siva, F. Fernandez, C. Hargus, K.-H. Law, J.L. Klepeis, and D. E. Shaw. "Improving the accuracy of Moller-Plesset perturbation theory with neural networks"
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The file snsmp2/contextdecorator.py is copyright Michael Foord and is
redistributed under the 3-clause BSD license (see nsmp2/contextdecorator.py
for details).