README.md

Psi4Calculator

This is a Psi4 calculator for PotentialCalculation

Installation

Hit "]" to enter "pkg>"

pkg> add registry add https://github.com/MatrixLabTools/PackageRegistry
pkg> add https://github.com/MatrixLabTools/Psi4Calculator.jl

Example use case

using PotentialCalculation
using Psi4Calculator

N2 = isolated_system( [Atom(:N, [1., 0., 0.].*u"Å"), Atom(:N, [0., 0., 0.].*u"Å")] )

ca = Calculator("blyp", "def2-svp",Psi4(memory="1000MiB", nthreads=2))

calculate_energy(ca, N2)

Note

This is still experimental and may or may not work.