I gave input "#P b3lyp/6-31G* td=(n states=6) opt(noeigentest)" please suggest how to see the total energy either Total Energy, E(TD-HF/TD-KS) = -1569.94754373H
or at the end HF=-1570.0141303H. Is this input right or do I have to modify? Thank you.
Thank you Thibaut Very sir. No sir it was typing mistake, I gave "nstates=6". The energy I got in ground state optimisation (HF=XXXXX) is not equal to the energy I got after tddft calculation. So what should I do? And whether the input is right or I have to give more information? Please suggest
Thank u Thibaut Very sir, I got it now. I have done the same procedure what u have told. I want to know 1 thing sir, if I want the energy of the same molecule in excited state in methanol solvent then what should I do.
1st optimization in ground state in gas.
2nd optimization in ground state in methanol solvent.
3rd optimization in excited state in methanol solvent taking the coordinates of 2nd step. please suggest.
I'm facing problem for the energy calculation of a molecule in excited state in methanol solvent. Please anyone help me and guide me in proper direction. What are the steps I have to follow. In G09 SCRF manual fluorescence method is given but for the energy calculation in excited state how far I have to go please help me.
"#P b3lyp/6-31G* td=(nstates=6) opt(noeigentest)"
The command above is for the geometry optimization of the 1st excited state. The total energy of this optimized excited state is reported in the line below
Total Energy, E(TD-HF/TD-KS) = -1569.94754373 Hartree
The energy reported and labeled as HF at the end of the calculations is the total energy of S0 at optimized S1 geometry.
HF=-1570.0141303H.
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