Author Topic: MISSING SPECIFICATION: specify $scfinstab rpas or rpat or urpa...  (Read 6752 times)

wwwups

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hi,
When I try to run some excited state geometry optimizations using TmoleX, I get this error:
" MISSING SPECIFICATION:
 specify $scfinstab rpas or rpat or urpa or
 ciss or cist or ucis; see manual

 MODTRACE: no modules on stack

 missing specification
 egrad ended abnormally
 egrad ended abnormally
program stopped.
error in gradient step (1)"

I am trying to optimize the 1st excited state of a 24 atom cluster using B-LYP/def2SVP. The program calculates the scf energy and orbital occupancies in the RI-DFT step without any problems. In the next egrad step, it prints the above error. Is there a way to modify the control file and run it again from the TmoleX interface ?
Thanks,
Pradeep

uwe

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Re: MISSING SPECIFICATION: specify $scfinstab rpas or rpat or urpa...
« Reply #1 on: June 25, 2007, 09:06:02 pm »
Hi,

there was indeed a bug for excited state geometry optimizations in TmoleX itself - the $scfinstab keyword has not been written out on both Windows and Linux systems.

We have fixed that bug together with the one that caused problems under Linux, when running TmoleX without having the command line version of Turbomole installed in addition.

There is a new tmoleX.bin installation binary on the ftp server. Please ask your local Turbomole administrator to download the latest TmoleX version, remove your old installation, and install the new one.

Regards,

Uwe