What keywords should I use to run a Gaussian calculation with a functional other than the default ones? Specifically, I would like to run the calculation using the BP86 functional, rather than BPV86. I have attempted many keyword iterations but they all fail.
For example:
# opt=calcall rbvp86/6-31+g(d)/auto geom=connectivity
Executes flawlessly, but the following keywords fail immediately:
# opt=calcall rbp86/6-31+g(d)/auto geom=connectivity.
I appreciate any guidance you can provide.
Hi Michael! I think you shall provide the error message which you get. Normally, when run Gaussian09 it is enough to write the following:
# opt functional/basis-set
No other things are needed for a regular optimization. You can also give a look at this page: http://wild.life.nctu.edu.tw/~jsyu/compchem/g09/g09ur/k_dft.htm
You may add the command and customized it in Gaussian. First, compare the calculated parameters to a reference, then use the command for your calculation.
Hi Michael! I think you shall provide the error message which you get. Normally, when run Gaussian09 it is enough to write the following:
# opt functional/basis-set
No other things are needed for a regular optimization. You can also give a look at this page: http://wild.life.nctu.edu.tw/~jsyu/compchem/g09/g09ur/k_dft.htm
Dear Michael,
Can you provide the error message that you are getting by using your preferred functional eg. rbp86?
Thank you all for your answers. The following keywords (as recommended to me by Leyla Rohani via email) worked for running an optimization in the BP86 functional:
# opt 6-31g(d,p) geom=connectivity bp86
Generalized, this command is as follows:
# opt basis_set geom=connectivity functional
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