| 1:26:21 AM PDT - Sun, May 24th 2020 |
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I have used the following in NWCHEM7.0.0 to calculate the dynamic Raman spectra of Cytosine, preoptimized by GAMESS using mp2 and 6-311++G(2d,2p),
...
basis spherical
* library 6-31G*
end
dft
xc B3LYP
convergence energy 1d-8 nolevelshifting
direct
end
hessian
thresh 1d-8
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 N3-C4-C5,C4-N8,one bend N1-H,C5-H,C6-H,one ring str C-N,C=O,ring breath, and two ring deles have deviances from the experimentally enhanced ones within 25 cm-1, 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.
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