An exercise-driven course on Advanced Python Programming that was battle-tested several hundred times on the corporate-training circuit for more than a decade. Written by David Beazley, author of the ...
The path of the Gaussian must be set. -l--lumo Perform atomic pair transfer analysis of LUMO. -m--matrix Print MO coefficients, overlap matrix and Fock matrix. -o--output Output csv file on the result ...
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