Review
Last Update:2022/12/26
Psi4 test calculation (experience note)
Introduction Here, I write a review of test calculation of Psi4. Official tutorials can be found the following…Read More
psi4
An open-source application for quantum chemical calculation. This package implements various methods for quantum chemical calculation such as Hartree-Fock approximation, density functional theory, coupled-cluster method, and CI (configuration interaction) method. The package is written in C++, and provides API for Python, by which users can perform for preparation of setting and execution of calculation.