Rajarshi wrote:
> Thanks. I've attached the input file for the gamess run (water.inp), the
> output file (water.dat) as well as stdout (piped to a file, water.out)
Rajarshi,
The names file you provided contains the following:
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 -0.1344644964
H 1.0 -1.4325701265 0.0000000000 1.0670242942
H 1.0 1.4325701265 0.0000000000 1.0670242942
Q: How is this 'atomic charge' column supposed to be interpreted? Doesn't
look like a 'charge' to me ... looks more like an atomic number ... but it
has a decimal point.
Please advise,
Miguel
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