MPWB1K is recommended for saddle point geometries and available in Gaussian09 Revision A.01 and later. But I couldn't get appropriate keywords /or IOP to run MPWB1K with Gaussian 09 Rev. B.01. Can someone help me?
Dear Teshome,
Assume that you are going to optimize a given molecular system at, for instance, MPWB1K/6-31G(d) level. The following command line satisfies your expectation:
"# mpwb95/6-31g* iop(3/76=0560004400) opt"
Note that at this functional, optimization should not be followed by frequency calculation; i.e. you are not allowed to include "opt" and "freq" keywords with together otherwise you get some imaginary frequencies since corresponding IOP is not applied within frequency calculation. Therefore, in order to overcome this problem, you should perform frequency calculation in a separate job over the optimized geometry:
"# mpwb95/6-31g* iop(3/76=0560004400) freq"
Sincerely,
Saeed
Dear Teshome,
Assume that you are going to optimize a given molecular system at, for instance, MPWB1K/6-31G(d) level. The following command line satisfies your expectation:
"# mpwb95/6-31g* iop(3/76=0560004400) opt"
Note that at this functional, optimization should not be followed by frequency calculation; i.e. you are not allowed to include "opt" and "freq" keywords with together otherwise you get some imaginary frequencies since corresponding IOP is not applied within frequency calculation. Therefore, in order to overcome this problem, you should perform frequency calculation in a separate job over the optimized geometry:
"# mpwb95/6-31g* iop(3/76=0560004400) freq"
Sincerely,
Saeed
Dear Teshome,
For any Density Functionals, try to download DFT Template via this link dft information.hltm
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