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TDDFT with ECP

Solntsev Pasha
solntsev@univ.kiev.ua


Dear Alex.

I found strange for me behavior in FF 7.1.G, build number 5618
I did TDDFT of one molecule with ECP. In my model i have 90 MO's and 28 MO's were (THE ECP RUN REMOVES   56 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.) removed due to ECP job. However, all numbers of the MO's in the TDDFT output section assume i have 90-28 = 62 MO's. For example:
EXCITED STATE   2  ENERGY=      -856.5996698494  S = 0.0  SPACE SYM = AU  

         ----------------------------------------------
         EXCITATIONS & DEEXCITATIONS     SAP COEFFICENT
         FROM MO     TO MO
         ----------------------------------------------
           46         63                  -0.06470619
           63         46                  -0.00281662
           47         64                   0.09898396
           64         47                  -0.00080920
           59         63                   0.43296046
           63         59                  -0.03108796
           62         64                   0.88870705
           64         62                  -0.03433985
         ----------------------------------------------

It doesn't make any sense since HOMO is 90th orbital.  Now i should manually add 28 to the order of the orbitals in TDDFT output to understand nature of the transitions. Is it bug or it is "feature" of the FF.

Thank you.

Pavel.





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