PC GAMESS-related discussion club

PCM stability

Richard
bonarlaw@liv.ac.uk

Does anyone have suggestions for improving the stability of DFT geometry optimizations using the PCM solvent model? With default parameters, the energy, gradient and bond lengths seem to fluctuate alarmingly (same with the US version).

The molecules are small symmetrical metal complexes (although symmetry is evidently not used with PCM) with a couple of constrained torsions. The relevant keywords I'm using are:

$PCM SOLVENT=WATER $END
$PCMCAV RIN(1)=2.0 RIN(2)=2.0 $END

The PCM options are fairly complex so its difficult to know where to begin...thanks,

Richard

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