G09: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]], [[GAUSSIAN]] | go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]], [[GAUSSIAN]] | ||
= Solvent Effects = | == Solvent Effects == | ||
As | As with Gaussian03, the SCRF keyword requests that a calculation be performed in the presence of a solvent by placing the solute in a cavity within the solvent reaction field. | ||
* The integral equation formalism variant '''IEFPCM''', is the default SCRF method. It has not changed from Gaussian03, '''BUT''' the formalism used and its implementation '''has changed'''. That is: you will get different results in G03 and G09, using the same method. | * The integral equation formalism variant '''IEFPCM''', is the default SCRF method. It has not changed from Gaussian03, '''BUT''' the formalism used and its implementation '''has changed'''. That is: you will get different results in G03 and G09, using the same method. | ||
Revision as of 11:29, 13 January 2010
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Solvent Effects
As with Gaussian03, the SCRF keyword requests that a calculation be performed in the presence of a solvent by placing the solute in a cavity within the solvent reaction field.
- The integral equation formalism variant IEFPCM, is the default SCRF method. It has not changed from Gaussian03, BUT the formalism used and its implementation has changed. That is: you will get different results in G03 and G09, using the same method.
- The default RADII used in G03 was UAO , whilst now is UFF with spheres placed by default on all Hydrogen atoms. No need to use the SPHEREONH= keyword, except if you use UAO or another radii model that does not have them explicitly.
- It seems to give no "convergence failure" problems, but maybe its too early to say so.
- It is able to perform frequency calculations in solvent, giving enthalpies, free energies, ZPE corrections...