Spin-Network-Scaled MP2 (SNS-MP2) by D. E. Shaw

Code author: D. E. Shaw Research

Section author: Shannon E. Houck

https://img.shields.io/badge/home-sns--mp2-5077AB.svg
https://img.shields.io/badge/docs-latest-5077AB.svg

This plugin is an implementation of the SNS-MP2 algorithm developed by McGibbon et. al. [McGibbon:2017:161725]. The SNS-MP2 method uses neural networking to improve the accuracy of MP2 (dfmp2) interaction energies for dimer molecules. The plugin is distributed under the 2-clause BSD license.

Installation

Source

  • https://img.shields.io/github/tag/DEShawResearch/sns-mp2.svg?maxAge=2592000
  • Download the plugin from the GitHub repository:

    >>> git clone https://github.com/DEShawResearch/sns-mp2
    
  • Once dowloaded, the plugin can be installed as outlined in the documentation:

    >>> cd {top-level-sns-mp2-directory}
    >>> PSI4_PYTHON=$(head $(which psi4) -n 1 | sed -r 's/^.{2}//')
    >>> $PSI4_PYTHON -m pip install .
    

Sample Input

A sample input file, adapted from the documentation, is shown below:

1
2
3
4
5
6
7
8
9
# Sample SNS-MP2 calculation for two helium atoms

molecule dimer {
He 0 0 0
--
He 2 0 0
}

energy('sns-mp2')

Note that the two monomers are separated by double dashes, indicating that they should be treated as separate molecules. (See sec:analysis-of-intermolecular-interactions for more details on setting up dimer molecules.) This input file can be run in the usual fashion:

>>> psi4 input.dat