Greetings Manisha Yadav
Actually it is pretty straight forward, but before adressing the input file, you must remember that PW91, in gaussian16 context, might have a couple of meanings.
1) It might refer to the Perdew and Wang’s 1991 gradient-corrected correlation functional;
2) It might refer to the exchange component of Perdew and Wang’s 1991 functional;
So the main idea is that you have to fuse together the correlation and the exchange functionals you want, in order to create the complete functional, for example, B3PW91 is The B3 exchange functional with the PW91 correlation component. You can use any kind of combination that is supported (check at https://gaussian.com/dft/)
If you want the PW1 complete functional, you might need to use PW91PW91 to employ both the PW91 exchange and the correlation functionals. This way, your keywords input line will be something like:
#p PW91PW91/DEF2QZVP opt pop=full gfinput gfprint output=wfx etc...
The rest is usual for a common gaussian input file, so I hope this helps you figure out the gaussian16 syntax.
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