Hyperpolarizability of HF


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Forum Vet
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 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.

Forum Vet
5:18:11 PM PDT - Sun, May 24th 2020
According to the peak assignments in the reference,, the calculated Hyper-Raman frequencies with GAMESS of C2=O, bend NH2, one bend N1-H,C5-H, c6-H, one ring at C-N, C=O, ring breath, bend C2=O, one ring def, and one unassigned have deviances from the experimentally enhanced ones within around 25 cm-1, where a few caluclated ones do not appear in the experimenta TABLE and several experimental ones do not exhibit in the calculation. For these frequencies the strength cannot be predicted by the calculation.


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