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Alex Granovsky
gran@classic.chem.msu.su

if you look into output files, you'll find that orbital
localization procedure was unable to converge and aborted
localization.

 LOCALIZATION FAILS --- LOCALIZATION ABORTED
 ...... END OF ORBITAL LOCALIZATION ......

As a workaround, you can try to change orbital localization options.

As to OVGF support, there are no such plans at moment.
On the related note, the real time TDDFT will be available as a part
of the forthcoming Firefly version 8.0.1 and could be used instead.  

Kind regards,
Alex Granovsky



On Wed Aug 7 '13 1:09pm, Alexey Markin wrote
--------------------------------------------
>Hello!!
>I have a problem with $cphf calculations of 1,4-BENZENEDITHIOL.
>SCF is fine, but I got the error (Firefly 8.0):
> *** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
> RECORD NUMBER   73 OF LENGTH       441 DOES NOT EXIST.

> ADDRESS 0x005ACED9 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>In attached file is example of the out-file with the mistake.
>The same error I had and in others calculations (anion of 4-aminobenzoic acid at external electric field -0.002 a.u. (X direction)) on Firefly 7.1G:
> *** ERROR *** ATTEMPT TO READ A DAF RECORD THAT WAS NEVER WRITTEN.
> RECORD NUMBER   73 OF LENGTH       676 DOES NOT EXIST.
> CHECK -PROG.DOC- FOR A LIST OF DIRECT ACCESS FILE CONTENTS

>At the use of both less magnitude of electric field or oposite direction of electric field the error is disappear.
>How I can overcome this problem??

>The second question is can it possible to introduce OVGF calculations to the Firefly? For our purposes we need to use OVGF datas for calculations of conductivity of molecules, but now (as I know) it option is available only in Gaussian software. Could You add this option in Firefly??

>Best regards, Markin Alexey

[ This message was edited on Fri Aug 9 '13 at 9:35pm by the author ]