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Re^3: Problems with orbitals reading

Alex Granovsky
gran@classic.chem.msu.su


Dear George,

to use guess=mosaved, you need fisrst to set $contrl irest=1 $end
Note this should be exactly the original dictnry file, not the file
produced by the unsuccessful attempt to use guess=mosaved without
setting irest=1 first. This is because non-restart job overrides
header of the original dictnry file.

Kind regards,
Alex Granovsky

On Tue May 15 '12 4:32pm, Milanovsky wrote
------------------------------------------
>Dear Pedro Silva!

>Thank you very much for your help. You are right, after I doubled my MO set, calculations started normally. This way I can set multiple runs automatically, it will help tremendously.

>Thanks again,
>George

>On Tue May 15 '12 4:12pm, Pedro Silva wrote
>-------------------------------------------
>>Dear �George Milanovsky George
>>
>>
>>Your VEC group only includes one set of orbitals, but UHF requires the $VEC group to contain TWO sets. You should take your VEC group, copy all its lines and paste them just before the $END tag.

>>Good luck!
>>Pedro S.


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