cclib 0.7
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cclib 0.7 Ranking & Summary
File size:
3.3 MB
Platform:
Any Platform
License:
LGPL (GNU Lesser General Public License)
Price:
Downloads:
956
Date added:
2007-03-22
Publisher:
Noel OBoyle, Adam Tenderholt
cclib 0.7 description
cclib is a Python library for parsing and interpreting the results of computational chemistry packages.
Among other data, cclib extracts coordinates, atomic orbital information, molecular orbital information, information on vibrational modes, and the results of a TD-DFT calculation.
cclib also provides some calculation methods for interpreting some electronic properties of molecules using analyses such as Mulliken population analysis, overlap population analysis, and calculation of Mayers bond orders.
Among other data, cclib extracts coordinates, atomic orbital information, molecular orbital information, information on vibrational modes, and the results of a TD-DFT calculation.
cclib also provides some calculation methods for interpreting some electronic properties of molecules using analyses such as Mulliken population analysis, overlap population analysis, and calculation of Mayers bond orders.
cclib 0.7 Screenshot
cclib 0.7 Keywords
computational chemistry packages
python library
computational chemistry
chemistry packages
Cclib
results
interpreting
python
chemistry
parsing
cclib 0.7
Libraries
Programming
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cclib 0.7 Copyright
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