PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

below please find my comments.

>Can I make a Christmas wishlist to be implemented in the future?

>1. Excited state with unrestricted, optimization including (so many applications with transition metals)

These option will certainly be added in the future, presumably in v. 7.2 or 7.3

>2. multistep jobs

A little bit problematic with current architecture of PC GAMESS/Firefly.
I would opt for some external driver program like JOB or something
similar, perhaps the PC GAMESS itself working in special mode.

>3. flexible basis set definition

Already in our to do list.

>3. analytical fequencies (!!!)

I guess you mean "for DFT". We are working on this.

>4. plane wave (???)

Unlikely

>5. project guess from a smaller basis set

Indeed, but once again, as a separate addon program.

>6. QM/MM

There already exist PC GAMESS version with QM/MM functionality
incorporated. You can ind more information on this searching forum.

>7. spectroscopy (EPR, CD, NMR)

A little bit too specific. Perhaps some of them and not too soon.

>8. smearing to help with convergence

Firefly has much better SOSCF for both RHF and UHF than had
any earlier PC GAMESS version, and we know how to extend SOSCF
code to DFT case. I guess having both DIIS and SOSCF will solve
most of convergence problems even for difficult DFT cases.

>9. continuum solvation (SS(V)PE)

Frankly, we believe that continuum model should be
fast and stable, even for large molecules. This is
why we are considering implementation of COSMO model.

The (SS(V)PE) is slow!

>thanks Santa Alex

Regards,
Alex