Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

Concerning normalization of SAP coefficients, I'd suggest you to
read an introductory book on DFT-based approaches, including TDDFT.
The key point is that normalization condition for TDDFT differs as compared with CI. It's actually the biorthonormality condition.

The threshold for printing can be set using:

PRTTOL - threshold for TDDFT csf printout and also for states symmetry
determination. Default is 0.05.

You can find this information at:

http://classic.chem.msu.su/gran/gamess/tddft.html

in the "Manuals" section of this site.

Natural orbitals are not necessary for restarts.
However, they are very often useful so they are punched
and their populations are printed out.

Regards,
Alex Granovsky



>My questions:
> 1) As are obviously connected SAP coefficients, resulted in the table of results of my calculations with characteristics of spectra which me interest? Whether it is possible if necessary most on SAP coefficients to reproduce these characteristics for check?
>EXCITED STATE   2  ENERGY=     -1311.8178999363  S = 0.0  SPACE SYM = A  

>          ----------------------------------------------
>          EXCITATIONS & DEEXCITATIONS     SAP COEFFICENT
>          FROM MO     TO MO
>          ----------------------------------------------
>            93         97                   0.14557788
>            97         93                   0.04523790
>            93         98                  -0.10327981
>            98         93                  -0.02115534
>            94         95                   0.97250937
>            95         94                  -0.06443424
>            94         96                  -0.10968391
>            96         94                   0.01536845
>          ----------------------------------------------............................................................................

>2) Why the sums of squares of differences SAP coefficients under the similar tables it is stable more units? It and is necessary? It is important for calculation of contributions ÌÎ in percentage.

>3) As the data from the table "Unrelaxed dipole is connected..." with the previous table "TDDFT exitation..."?

>4) For what the given tables "TDDFT natural orbital..." are practically used, except as for obvious reasonings: for some ÍÎÌÎ occupance become less than 2 (why and so it is clear) etc.? This table can is necessary (is necessary instead of useful) to any further calculations?

>Many thanks,
>Alexandr
>