| 9:34:24 PM PDT - Sun, Apr 30th 2017 |
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Dear NWChem developers and users,
I am trying to calculate the raman spectra for a molecular with fractional numbers of electrons by combining FON and Raman calculations.
I try to put the raman block after the FON input, but running it will return a error.
I am wondering whether it is possible to calculate raman spectra for a molecular with fractional numbers of electrons using nwchem? If so, what is the correct input for such kind of calculations?
Any advice will help!
Thanks in advance.
Best regards!
Zhuang
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