+++ O3LYP G09 D.01 bug

[Гесс]

There is no question in this post, i also doubt that answer will be of any use for anyone here, but as far as bug is nearly non described in internet (what is highly atypical for g09), i decided to write this post on english. May be someone will google error message
"Different local and non-local exchange scaling not allowed for this functional." and will find this page.
This error appears by usage O3LYP functional (with any basis set) in G09 Revision D.01.
The only place where it is described is http://www.kdm.wcss.wroc.pl/wiki/Gaussian on polish. Recommendation is to go to older version of program. I personally checked g03 Revision D.02 and it works fine.

[surius]

There is no question in this post, i also doubt that answer will be of any use for anyone here, but as far as bug is nearly non described in internet (what is highly atypical for g09), i decided to write this post on english. May be someone will google error message
"Different local and non-local exchange scaling not allowed for this functional." and will find this page.
This error appears by usage O3LYP functional (with any basis set) in G09 Revision D.01.
The only place where it is described is http://www.kdm.wcss.wroc.pl/wiki/Gaussian on polish. Recommendation is to go to older version of program. I personally checked g03 Revision D.02 and it works fine.

в свою очередь хочу предложить вам написать в техподдержку. и кстати да, с полгода назад делал небольшой бенчмарк, в тот раз тоже вылетел с ошибкой. Я просто проигнорировал и рабираться не стал. А ошибка была в 502 линке

Код: Выделить всё

 Cycle   1  Pass 1  IDiag  1:
 Different local and non-local exchange scaling not allowed for this functional.
 Different local and non-local exchange scaling not allowed for this functional.
 Different local and non-local exchange scaling not allowed for this functional.
 Different local and non-local exchange scaling not allowed for this functional.
 Different local and non-local exchange scaling not allowed for this functional.
 Error termination via Lnk1e in /XXX/XXXXX/software/XXX/gaussian_intel//g09/l502.exe at Sun Oct 25 18:29:54 2015.
 Job cpu time:       0 days  0 hours  0 minutes 28.6 seconds.
 Error termination via Lnk1e in /XXX/XXXXX/software/XXX/gaussian_intel//g09/l502.exe at Sun Oct 25 18:29:54 2015.
 Error termination via Lnk1e in /XXX/XXXXX/software/XXX/gaussian_intel//g09/l502.exe at Sun Oct 25 18:29:54 2015.
 Error termination via Lnk1e in /XXX/XXXXX/software/XXX/gaussian_intel//g09/l502.exe at Sun Oct 25 18:29:54 2015.
 Different local and non-local exchange scaling not allowed for this functional.
 Error termination via Lnk1e in /XXX/XXXXX/software/XXX/gaussian_intel//g09/l502.exe at Sun Oct 25 18:29:54 2015.
 Different local and non-local exchange scaling not allowed for this functional.
 Error termination via Lnk1e in /XXX/XXXXX/software/XXX/gaussian_intel//g09/l502.exe at Sun Oct 25 18:29:54 2015.
 Different local and non-local exchange scaling not allowed for this functional.
 Error termination via Lnk1e in /XXX/XXXXX/software/XXX/gaussian_intel//g09/l502.exe at Sun Oct 25 18:29:54 2015.
 Error termination via Lnk1e in /XXX/XXXXX/software/XXX/gaussian_intel//g09/l502.exe at Sun Oct 25 18:29:54 2015.
 File lengths (MBytes):  RWF=     72 Int=      0 D2E=      0 Chk=      2 Scr=      2

[surius]

официальный ответ от Gaussian Inc

Unfortunately, this was a bug that we only found out about after the release of G09 rev. D.01 and for which there was no workaround. It only affected O3LYP. No other functional was affected. This issue has been fixed in G09 rev. E.01....

Таким образом, любая другая версия не должна содержать описанного бага.