G09: Difference between revisions
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Replacing page with 'go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, GAUSSIAN = Gaussian09 vs Gaussian03 = * [[Scaling and New Functiona...' |
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= Solvent Effects = | |||
As in 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... | |||
= Gaussian09 vs Gaussian03 = | = Gaussian09 vs Gaussian03 = | ||
Revision as of 11:28, 13 January 2010
go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, GAUSSIAN
Solvent Effects
As in 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...