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WebMO Support Forum » Running WebMO Jobs » Job Options » Job Options (GAMESS) DFT functional grayed out « Previous Next »

Author Message
Andrew M. Rappe
Unregistered guest
Posted on Monday, August 13, 2007 - 11:57 pm:   

Dear Bill and everyone,

If I run a GAMESS job with webmo, I find that the DFT functional "pulldown" is grayed out on the "Configuring GAMESS Job Options" page and cannot be clicked on, even after selecting "DFT" as the "Theory". Webmo runs an RHF calculation.

Going into "Advanced" and saying
DFTTYP=B3LYP
fixes this and gives a DFT B3LYP answer that is correct.
But can the ability to choose the functional in the
"Configuring GAMESS Job Options" be restored somehow?

Mac: IBook G4 OSX 10.4.10 1.5GB RAM
WebMO: 8.0.008
GAMESS: OSX Binary Mar242007R3
Gaussian (also installed): g03
JR Schmidt
Moderator
Username: Schmidt

Post Number: 24
Registered: 11-2006
Posted on Thursday, August 16, 2007 - 1:46 pm:   

I cannot reproduce this problem with Safari. If I select 'DFT' as the level of theory (either with the keyboard or mouse), the 'functional' dropdown immediate becomes available. Change the level of theory properly disables it.

What browser are you using?

The only strange thing I noticed is that with Firefox, if you select 'DFT' using the keyboard, the 'functional' dropdown is not enabled until you click on the page (which removes the focus from the 'theory' dropdown).
yqhwang
Unregistered guest
Posted on Monday, March 30, 2009 - 12:03 pm:   

Can I use BHandH and HTCH407 functionals in GAMESS US?

thanks

yiqun
JR Schmidt
Moderator
Username: Schmidt

Post Number: 86
Registered: 11-2006
Posted on Monday, March 30, 2009 - 5:48 pm:   

Sure. You can use any functional by selecting "Other" from the drop down and selecting functional supported by GAMESS.
yqhwang
Unregistered guest
Posted on Tuesday, March 31, 2009 - 12:12 pm:   

Dear Schmidt,
Do you know the syntax expression of BHandH and HTCH407 in GAMESS US?
thanks

yiqun
yqhwang
Unregistered guest
Posted on Wednesday, April 01, 2009 - 9:50 am:   

Dear Schmit,

Could you please let me know the syntax expression of BHandH and HTCH407 in GAMESS-US? My webMO is demo version and the "other" option is null. However, I do have a gamess-US package to run GAMESS jobs, but I cannot find the correct expression of these functionals in manual.

thanks

yiqun
JR Schmidt
Moderator
Username: Schmidt

Post Number: 88
Registered: 11-2006
Posted on Wednesday, April 01, 2009 - 9:53 am:   

You need to consult the GAMESS manual for this question. I don't even believe these functionals are supported by GAMESS.

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