New answers tagged quantum-chemistry
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Why does our PySCF-MRCC interface work for B++ but not for Li?
The answer to this question brings me back to a question I have asked before on how to handle the orbital symmetries in PySCF from UHF calculation. The following is an answer to both this and the ...
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What software can we use to plot magnetically induced currents in aromatic compounds?
Have you looked into GIMIC?
https://gimic.readthedocs.io/en/latest/
It is free and designed to perform calculations based on the output of various programs (Turbomole, Gaussian, CFOUR) and methods. ...
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