diff --git a/ipython/Untitled.ipynb b/ipython/Untitled.ipynb new file mode 100644 index 0000000000..d8f539791a --- /dev/null +++ b/ipython/Untitled.ipynb @@ -0,0 +1,48 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Determine frequency scaling factors for levels of theory\n", + "#### Based on DOI: 10.1016/j.cpc.2016.09.004" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": false + }, + "outputs": [], + "source": [ + "from arc.utils.scale import determine_scaling_factors\n", + "\n", + "levels_of_theory = ['b3lyp/6-31g*', 'wb97xd/6-311++g(d,p)', 'ccsd(t)-f12/aug-cc-pvtz']\n", + "\n", + "determine_scaling_factors(levels_of_theory)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.16" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +}