molecular volume calculations.
Hi, folks.
a simple question concerning the MC volume calculations implemented in the
Gaussian program. Most times I can get a sensible number out of the
calculations, but sometimes I got ridiculous number like 0.000
bohr**3/mol!? Is this caused by the diffuse functions I've included? Is
there a way to get rid of the problem?
Thanks!
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Qiang Cui
Dept. of Chem. _ __..-;''`--/'/ /.',-`-.
Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_
12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-,
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(617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\'
(617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ |
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http://euch4m.chem.emory.edu/~qiang __/ /_..-' ` ),'
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