Introduction

PyQchem in a python interface for Q-Chem, a popular general-purpose quantum chemistry maintained and distributed by Q-Chem, Inc., located in Pleasanton, California, USA.

PyQchem allows to take advantage of Python’s simple and powerful syntax to automatize Q-Chem calculations. For this purpose PyQchem implements an input generation class, a calculation submitting function and a set of flexible parsers that extracts the output information and converts in a well structured python dictionary. These parsers are intended to be as homogeneous as possible among the different methods producing a python dictionary that contains similar entries and can be used with the same analysis/visualization functions.

The philosophy of PyQChem is to build a homogeneous input and output interface for the different methods implemented in Q-Chem to make the life of Q-Chem users easier.

Main features

  • Easy to use & clean python interface
  • Easy to install in your personal computer or cluster, no special q-chem compilation needed.
  • Output parser support for a variety of calculation.
  • Modular implementation that allows to easily extend its functionality by writing new parsers and analysis functions.