PySCF Wrapper

(c) 2017 Dhabih V. Chulhai

A python-based wrapper to easily generate input files for the PySCF computational code.

Requirements

• PySCF 1.4 or higher
• Numpy 1.8.0 or higher
• Scipy 0.10 or higher
• input_reader 1.2.2 or higher

Features

Wrapper succesfully implemented for the following PySCF features:

• RHF
• UHF
• RDFT
• UDFT
• CISD
• CCSD
• CCSD(T)
• FCI