hfcxx
psi4
hfcxx | psi4 | |
---|---|---|
1 | 2 | |
28 | 925 | |
- | 1.6% | |
3.2 | 8.7 | |
about 1 year ago | 5 days ago | |
C++ | C++ | |
GNU General Public License v3.0 only | GNU Lesser General Public License v3.0 only |
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hfcxx
psi4
-
Upgrading to Psi4 1.6 error
The Github issue on https can be found here: https://github.com/psi4/psi4/issues/2613
- Psi4: Open-Source Quantum Chemistry
What are some alternatives?
atrip - High Performance library for the CCSD(T) algorithm in quantum chemistry
xtb - Semiempirical Extended Tight-Binding Program Package
HartreeFock - A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
nwchem - NWChem: Open Source High-Performance Computational Chemistry
espresso - The ESPResSo package
BOUT-dev - BOUT++: Plasma fluid finite-difference simulation code in curvilinear coordinate systems
openbabel - Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
root - The official repository for ROOT: analyzing, storing and visualizing big data, scientifically
pyar - Python program for aggregation and reaction