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eljost
/
thermoanalysis
Stand-alone thermochemistry in python for ORCA and Gaussian.
GNU General Public License v3.0
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PyPI Deployment/Versioning
#8
cvsik
opened
3 months ago
1
Inclusion of Cv
#7
rafaelpap
opened
2 years ago
0
Tests fail with "Eigenvalues did not converge" error
#6
rafaelpap
opened
2 years ago
0
parsing Orca 5.0.x outputs
#5
Kr0n0ss
closed
2 years ago
16
Different vibrational partition function
#4
eljost
closed
2 years ago
1
add: partition functions
#3
eljost
closed
2 years ago
0
Extend electronic terms to multiple states
#2
eljost
opened
2 years ago
0
Move attributes regarding wavenumber modification to thermo.py
#1
eljost
opened
2 years ago
0