Subject: US-GAMESS Hilderbrandt internals

From: Michael Patzschke <[email-masked]>
Date: Thu, 27 Jun 2002 08:43:00 +0200

Hi,

using the trudge-optimization or ghost-atoms with US-GAMESS requires the
use of so called Hilderbrandt style internals. Even after reading the
article recommended in the GAMESS input documentation

R.L. Hilderbrandt, J.Chem.Phys. 51, 1654 (1969)

the generation of the input file for larger molecules is still more or
less a trial and error procedure. Does someone know of a better reference
to this input-style or is someone aware of a program for doing the
conversion at least semi-automatically ? 

If someone is unfamiliar with the name, here is an example for water (C2V):

O    8.     LC  0.00  0.0  0.00  -  O  K
H    1.    PCC  0.9626645  51.99673  0.00  +  O  K  I

Though this looks fairly simple it gets quite frustrating even for
medium-sized molecules. 

Thank You,

Michael

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  Michael Patzschke     | email: [email-masked] 
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From: Sorana IONESCU <[email-masked]>
Date: Thu, 27 Jun 2002 15:00:20 +0300 (EEST)

I've worked with Hildebrandt internals and it seems very difficult at the
beginning. But it is not a problem to do it even for molecules with three
aromatic rings. It is only a problem of getting used to it. I know no
programmes to do it in your place. The inconvenient for me is that the
GAMESS programme do not optimize more than ten parameters.
If you have questions you could write me again.

Good luck,

Sorana

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Sorana Ionescu
ROMANIAN ACADEMY
PHYSICAL CHEMISTRY INSTITUTE 'I.G. Murgulescu'
Quantum Chemistry Laboratory
Splaiul Independentei 202,
Bucharest 77208, ROMANIA
Phone: 40.1.224.88.95
Fax: 40.1.312.11.47
Alternative e-mail: 
[email-masked]
[email-masked]