
1:26:21 AM PDT  Sun, May 24th 2020 

I have used the following in NWCHEM7.0.0 to calculate the dynamic Raman spectra of Cytosine, preoptimized by GAMESS using mp2 and 6311++G(2d,2p),
...
basis spherical
* library 631G*
end
dft
xc B3LYP
convergence energy 1d8 nolevelshifting
direct
end
hessian
thresh 1d8
profile
end
property
response 1 0.0856
damping 0.007
end
raman
normal
end
task dft raman
According to the peak assignments in the reference,, the calculated frequencies of C2=O,bend NH2,str N3C4C5,C4N8,one bend N1H,C5H,C6H,one ring str CN,C=O,ring breath, and two ring deles have deviances from the experimentally enhanced ones within 25 cm1, where a few caluclated ones do not appear in the experimentAL TABLE and several experimental ones do not exhibit in the calculation. For these frequencies the strength can be predicted by the calculation except for one of the above.


