pyar
psi4
pyar | psi4 | |
---|---|---|
1 | 2 | |
19 | 925 | |
- | 1.6% | |
3.3 | 8.7 | |
6 months ago | 4 days ago | |
Python | C++ | |
GNU General Public License v3.0 only | GNU Lesser General Public License v3.0 only |
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pyar
-
Help-Can't find library
What do you mean I can't install it? What did you try? Cuz I just found the repo and the instructions are pretty clear
psi4
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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?
xyz2mol - Converts an xyz file to an RDKit mol object
xtb - Semiempirical Extended Tight-Binding Program Package
deepqmc - Deep learning quantum Monte Carlo for electrons in real space
nwchem - NWChem: Open Source High-Performance Computational Chemistry
octadist - A tool for calculating distortion parameters in coordination complexes.
espresso - The ESPResSo package
cclib - Parsers and algorithms for computational chemistry logfiles
BOUT-dev - BOUT++: Plasma fluid finite-difference simulation code in curvilinear coordinate systems
denorm - Denormalized and aggregated tables for PostgreSQL.
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
nablaDFT - nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
openbabel - Open Babel is a chemical toolbox designed to speak the many languages of chemical data.