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README.md

Spin-network-scaled MP2 (SNS-MP2)

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.

Installation

  • 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 .

Running calculations

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.

References

[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"

License

                      SNS-MP2 LICENSE AGREEMENT

Copyright 2017, D. E. Shaw Research. All rights reserved.

Redistribution and use of (1) the SNS-MP2 software in source and binary forms
and (2) the associated electronic structure data released with the software,
with or without modification, is permitted provided that the following
conditions are met:

    * Redistributions of source code and the associated data must retain the
    above copyright notice, this list of conditions, and the following
    disclaimer.

    * Redistributions in binary form must reproduce the above copyright 
    notice, this list of conditions, and the following disclaimer in the
    documentation and/or other materials provided with the distribution.

Neither the name of D. E. Shaw Research nor the names of its contributors may
be used to endorse or promote products derived from this software without
specific prior written permission.

THIS SOFTWARE AND DATA ARE PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
"AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO,
THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE
FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
OR TORT (INCLUDINGNEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
OF THIS SOFTWARE AND/OR DATA, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

The file snsmp2/contextdecorator.py is copyright Michael Foord and is redistributed under the 3-clause BSD license (see nsmp2/contextdecorator.py for details).