Hi Alan,
>> - Moreover, AM1-BCC charges were originally parametrized to reproduce QM
>> MEP and the AM1-BCC charge model is used for its weak computational cost &
>> its simplicity. HF/6-31G* which is generally used in RESP charge derivation
>> costs nothing nowadays with the new computers and RESP charges can now
>> easily be derived using either Antechamber or R.E.D..
>
> What do you mean by "easily be derived using Antechamber". You mean, only
> for those who has gaussian, right?
Yes, you are right.
For people who do not have access to the Gaussian program, they can
use Firefly or GAMESS-US (which are provided at no cost); however
without Antechamber. If they use R.E.D. the RESP or ESP charge values
derived with Firefly or GAMESS-US will be reproducible with an error
of ~0.0001 e (& identical +/-0.0001 e to these when using Gaussian).
People can also use R.E.D. Server, which provides the cluster, a
choice among 3 different QM programs (Gaussian, Firefly or GAMESS-US -
with an access at no cost to Gaussian for ALL academic users). We are
updating R.E.D. Server to extend R.E.D. Server to commercial users as
well (with Firefly or GAMESS-US only). This should be available soon.
regards, Francois
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Received on Fri May 14 2010 - 03:00:04 PDT
