Q
quantum chemistry
Projects with this topic
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OpenMolcas is a quantum chemistry software package.
The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.
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The Dalton Project is a Python platform for molecular- and electronic-structure simulations of complex systems.
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This program calculates the energy of a triangulene or a graphene nanoisland -GNI- using a Huckel matrix, and diagonalizes it.
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The desCriptor generator for Quantum Chemical calculations with GPAW.
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Python classes to manage input generation or analysis of ORCA output files.
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Snail is an Quantum Chemistry Package intended for educational purposes
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Jupyter Notebook working out the HF-Method for H2 with STO-3G - also a (quite steep) python primer.
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