Molecular Orbital PACkage
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Updated
Nov 18, 2024 - Fortran
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semiempirical-methods
Here are 6 public repositories matching this topic...
A collection of Nerual Network Models for chemistry
deep-learning
dft
chemistry
models
computational-chemistry
neural-networks
charge
qm-mm
semiempirical-methods
machine-learning-density-functional-theory
machine-learning-molecular-force-field
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Updated
Nov 21, 2024
SEMIEMP:Open source code for semiempirical qunatum chemistry calculations
real-time
dynamics
nwchem
excited-states
semiempirical-methods
hartree-fock-methods
chebyshev-polynomials
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Updated
Dec 25, 2020 - Fortran
Mirror of pDynamo computational chemistry library
python
structural-biology
cython
protein-structure
molecular-dynamics
density-functional-theory
computational-chemistry
molecular-dynamics-simulation
quantum-chemistry
molecular-modeling
semiempirical-methods
qmmm
molecular-dynamics-library
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Updated
Sep 10, 2019 - Python
Supplementary material for DOI:10.1080/00268970701598089
quantum-chemistry
spectra
semiempirical-methods
harmonic-analysis
vibrational-spectra
vibrational-frequencies
semiempirical-parametrization
molecular-orbitals
mndo
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Updated
Jun 16, 2023 - Awk
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