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# pySeminario
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- A python3 script computing bond and valence angle force constants using the Seminario (projected hessian ) method.
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+ A python3 script computing bond and valence angle force constants using the Seminario (projected Hessian ) method.
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Usage example:
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python3 pyseminario.py pysem.inp > pysem.out
@@ -24,7 +24,7 @@ h2o_fq_nosym.fchk
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Comments on the format of the input file:
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- In the section %FILES <-> %END provide filenames (optionaly with path if not in the same directory)
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+ In the section %FILES <-> %END provide filenames (one per line; optionaly with path if not in the same directory)
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of fchk files (Gaussian) containing a Hessian
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In the section %BONDS <-> %END provide pairs (one per line) of atom numbers for bonds for which force constant
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