aoleynichenko/utils

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2
Language
Fortran
License
GNU Lesser Genera...
Created over 3 years ago
Updated over 3 years ago

aoleynichenko/utils

aoleynichenko

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Utilities for ab initio quantum chemistry calculations

EXP-T

The EXP-T program package is designed for high-precision modeling of molecular electronic structure using the relativistic Fock space multireference coupled cluster method (FS-RCC). EXP-T is written from scratch in the C99 programming language and is currently focused on Unix-like systems.

minichem

A very simple quantum chemistry program

libgrpp

A library for the evaluation of molecular integrals of the generalized relativistic pseudopotential operator over Gaussian functions

wick

Automated generation of expressions for matrix elements of arbitrary n-particle operators in the basis of Slater determinants

pyqchem

cpp-mt-hw

Домашние задания по курсу "Многопоточное программирование на C/C++"

expt2pam

Format converter for relativistic quantum chemistry: EXP-T -> DIRAC