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Topic: Calculation of molecular surface and volume in Gaussian 03  (Read 2413 times)

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Offline Martin K

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Calculation of molecular surface and volume in Gaussian 03
« on: March 04, 2016, 05:57:57 AM »
Hello,
I´m trying to calculate molecular surface area and volume of gamma-valerolactone in Gaussian 03 using the PCM method. Unfortunately, the Gaussian output file (.LOG) gives only energy-related results from PCM calculations, not surface or volume.
Can anyone experienced in such calculataions help with that problem? Thanks.
Some specifications of my calculations:
DFT B3LYP 6-31G+(d,p) opt
scf=tight
scrf=(PCM,solvent=water)

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