<![CDATA[Multiwfn forum / IRC calculation in gaussian 16 ends abnormally!]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=804 Sat, 01 Apr 2023 20:58:31 +0000 FluxBB <![CDATA[Re: IRC calculation in gaussian 16 ends abnormally!]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3066#p3066 There is no adequate information to figure out the reason. It is best to provide downloading link of the output file.

By the way, using recorrect=never is highly deprecated. Using LQA instead is recommended.

]]> Sat, 01 Apr 2023 20:58:31 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3066#p3066 <![CDATA[IRC calculation in gaussian 16 ends abnormally!]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3065#p3065 Hello,

I'm trying to perform an IRC calculation in Gaussian 16. IRC in the forward direction ran successfully but the calculation ended abnormally for the backward direction.

My route section reads:
#p irc=(calcfc,recorrect=never,maxpoints=12,recalc=4) um06l/gen geom=connectivity scf=xqc Integral(Grid=UltraFineGrid) NoSymmetry

The last few line of the output file is as follows:

No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Fri Mar 31 10:02:04 2023, MaxMem=   536870912 cpu:              17.9 elap:               1.0
(Enter /apps/scratch/compile/g16/l9999.exe)

This type of calculation cannot be archived.


TWO ROADS DIVERGED IN A WOOD, AND I--
I TOOK THE ONE LESS TRAVELED BY,
AND THAT HAS MADE ALL THE DIFFERENCE.

                       -- ROBERT FROST
Job cpu time:       4 days 12 hours 53 minutes 52.7 seconds.
Elapsed time:       0 days  5 hours 27 minutes 28.6 seconds.
File lengths (MBytes):  RWF=   1311 Int=      0 D2E=      0 Chk=     24 Scr=      2
Normal termination of Gaussian 16 at Fri Mar 31 10:02:06 2023.

I cannot figure out what went wrong. Can someone please suggest what caused the error and how to get rid of it!

Regards,
Anjali

]]> Sat, 01 Apr 2023 05:02:26 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3065#p3065 久久精品国产99久久香蕉