GAMESS - Parallel - More information about the problem
- From: antonio luiz oliveira de noronha <noronha(-(at)-)dedalus.lcc.ufmg.br>
- Subject: GAMESS - Parallel - More information about the
- Date: Thu, 25 Apr 2002 14:32:10 -0300 (BSC)
Let me explain the problem better.
I'm using an already pre-optimized geometry for my problem.
The first run is a UHF/DFT.
In the second one, the restart, I use GUESS=MOREAD, and add the $VEC in
the .inp file, and change the geometry for the last on generated in the
initial run. The wavefunction that I add in the $VEC is already converged.
Even adding the MOREAD card , and an previously converged wavefunction in
the $VEC, the initial step in the restart run is to reoptmize the wave
function, what is taking all the time I have to continue my optimization.
My question is, how should I set the control cards in order to restart the
calculation and the GAMESS do not reoptimize the wavefunction I am giving
in the $VEC??
Can I do this??
I hope this clarify a bit the problem.
|Antonio Luiz Oliveira de Noronha - noronha(-(at)-)dedalus.lcc.ufmg.br |
|EEPEMM - Eletronic Spectra and Electromagnetic Properties of Molecules|
|Theoretical Physical Chemistry |
|Chemistry Departament - DQ |
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