| 1:54:19 AM PDT - Wed, Apr 15th 2020 |
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I have used spin-flip TDDFT implemented in GAMESS with 6-31G+(d) and b3lyp in ethanol through the triplet geometry search, beginning with the equilibrium geometry optimized with mp2 and 6-311G++(2d,2p), to calculate the phosphorescence of 2-thiouracil, and got the T1-S0 gap energy , identical with that got beginning with the geometry directly form Avodadro, all in agreement with the experimentally observed at 77K in reference, close to the chemical accuracy of UV spectra.
I wish to know how to calculate it using NWCHEM.
Very Best Regards!
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