How to use def2-tzvp(not tzvp) basis set in gaussian09. since def2-tzvp usually use with turbomole can i use it in gaussian09. if it is possible then how to add diffuse function in def2_tzvp basis set in gasussin09.
Syntaxis in Gaussian " def2tzvp "
Of course you can use almost any (atomic centered) basis set with almost any code. Gaussian-ORCA-Turbomole-MOLPRO-CFOUR-PSI4-NWChem-QChem-does not matter.
Adding diffuse functions to Ahlrich`s basis set in gaussian is a bit more tricky and i would recommend first to get sure that you actually need it this strange way.
Strictly speeking, in case of for example Carbon, def2-TZVP differs from def2-TZVPD just on one S and one D functions that can be easily localised on bse.pnl.gov and added to input using http://gaussian.com/extrabasis/ but i would at first think about real need of it and just after add them.
Hi Ravi,
I just want to add few comments.
If you're using some really old version of Gaussian, the keyword 'def2tzvp' and other similar basis set may not work, since they were not implemented in Gaussian that time and you'll get a syntax error. In that case If possible upgrade to more recent version of Gaussian &/or as Dmitry Sharapa mentioned, you can copy any basis set from EMSL Basis Set Exchange (https://bse.pnl.gov/bse/portal) and include in the Gaussian input file . The process is as follows in case you don't know,
a. Go to the site, select the respective element(s) for which you want to use the basis set.
b. Change the format to Gaussian94 and Select the respective basis set from the left hand TAB (in this case, Def2-TZVPD) it will be highlighted in blue.
c. Click 'Get Basis Set', it will open in a new window. Copy the content and paste at the end of the Gaussian input file.
d. Make Sure you have include GEN or GENECP keyword (which is applicable for your system). Also maintain proper format including the asterix(****) and spaces otherwise you may get error.
Please feel free to ask if you need further details.
Its simple, just check its basis set equivalent via below mentioned link:
https://bse.pnl.gov/bse/portal
All the best!
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