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Thanks a lot.
Hi professor
I do computational calculations, that require obviously Method and Basis set. But i wonder, what is going behind the scene during calculation.if we solve time independent Schrodinger equation, we require wave function and Hamiltonian operator to get energy (for many electron system). Basis set, by defination is used to approximate wave function. Its ok, but what's about method, does it approximate Hamiltonian operator?
Best Regards
Zulqarnain Chaughtai
Hi Professor
What is difference between function and functional?
thanks a lot.
Yes, i tried to follow the instructions given in section 4.11.6. I specified the path of TDDFT outputs in multiple txt file along with legends and then used multiple file as input. Multiwfn successfully loads the input file and then i press 11 to draw spectrum but after that when i press 3 to draw UV spectrum, it gives error, which is
" There are 3 systems
Error: Cannot find C\spectra\graphene9p11h_UV.out
Press ENTER to exit program"
even, i remove this output file from the multiple.txt file and tried again, it gave error for some other output file. Would you guide me, how to handle this problem?
Hi everybody
I want to draw multiple files UV spectrum from ORCA TDDFT output file. I tried to follow the instructions given in manual but unfortunately could not follow. Would you guide me, how to generate multiple.txt file for different molecules?
Best regards
Zulqarnain Chaughtai
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