Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



TDDFT excited state optimization

Andrii Kulinich
andrii.kulinich@gmail.com


Dear all,
there is a thread with nearly the same topic here. Nevertheless I'm opening this new one not having found the answer to my problem there.
I attempted to use this new possibility of FF810 but without any success. The corresponding task starts upon "runtyp=energy", but when "runtyp=optimize" the testing ends with failure:
> *** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
> RECORD NUMBER 303 OF LENGTH 144 DOES NOT EXIST.
The correspondent input and output files are attached.
I'll be grateful for any help.

This message contains the 28 kb attachment
[ test_1.zip ]


[ Previous ] [ Next ] [ Index ]           Fri Apr 25 '14 10:59am
[ Reply ] [ Edit ] [ Delete ]           This message read 550 times