aoleynichenko/pyqchem

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2
Language
Python
License
GNU General Publi...
Created over 8 years ago
Updated about 7 years ago

aoleynichenko/pyqchem

aoleynichenko

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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

utils

Utilities for ab initio quantum chemistry calculations

wick

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

cpp-mt-hw

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

expt2pam

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