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Re^3: A problem in PCM/TDDFT (B3LYP1) Calculation

sanya
sanya@photonics.ru

>The coordinates which I used to creat input file are the coordinates obtained from the last geometry of Optimized molecule. The Geometry optimization was acrried out using Gaussian 09.

Probably, you used a wrong starting geometry, and the optimization ended in the wrong energy minimum, too. Organic compounds cannot look like this. Check 10 times, whether your molecule is correct, and re-optimize (using FireFly, because it is faster).

Which molecular viewer do you use?

>It is strange that when I use DIIS Firefly shows error (aforementioned).
>But using SOSCF i.e. under:
>$scf EXTRAP=.T. DAMP=.T. SHIFT=.T. RSTRCT=.F. DIIS=.F. DEM=.F. SOSCF=.T. $end
>It is working normally.

Anyway, with this geometry, you'll never get correct results.

>Is the error of DIIS is concerned with the number of processor core?

No. But when you run FireFly in parallel, it will take less time to see where the error is.

>I am not running Firefly on a LAN, WAN, or remote. I am running it on a single computer. I have no idea how to utlize all core of single processor during calculations.

See http://classic.chem.msu.su/gran/gamess/comm_line.html and http://classic.chem.msu.su/gran/gamess/linux_mpich.html for the instructions how to run in parallel.

[ This message was edited on Sun Dec 30 '12 at 6:48pm by the author ]

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