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Re: TDDFT with ECP

Alex Granovsky
gran@classic.chem.msu.su


Dear Pasha,

this is correct behavior and is by design.
After removal of core electrons, associated core MOs are removed
as well, and the rest is renumbered. Indeed, look at SCF results,
you'll see that HOMO is orbital # 62.  

Kind regards,
Alex


On Thu Mar 29 '12 2:29am, Solntsev Pasha wrote
----------------------------------------------
>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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