CCL:G: summary:response to end of Minotr Frequency-dependent
- From: "nadia boutabba" <n_boutabba ..
- Subject: CCL:G: summary:response to end of Minotr
- Date: Wed, 20 May 2009 12:17:08 -0400
Sent to CCL by: "nadia boutabba" [n_boutabba]^[yahoo.fr]
Dear ccl memberes,
I summarize the response I got as I promised.
Here is my question or message that I send:
NADIA BOUTABBA n_boutabba|-|yahoo.fr wrote:
> Sent to CCL by: "NADIA BOUTABBA" [n_boutabba]![yahoo.fr]
> Dear all,
> I am studying weak chemical bond with dft. the optimization is terminated
successfully but in my log file there is this message " End of Minotr
Frequency-dependent properties file
> 721 does not exist".i used geom=check guess =read
> to optimize in (3-21G,6-31G,6-31G*,6-31+G*,6-31++G**)
> the optimization terminated by "Normal termination of gaussian"
> but still including " End of Minotr Frequency-dependent properties
file 721 does not exist".when i try to optimize*
> in 6-311++G** i have the error no lower point found. ccl memberes'message
said that this is a problem of memory ,
> please how to solve it?here is my file.com
> # Bvwn5/3-21G IOp(5/45=10000200) IOp(5/46=07200800)
> pop=none opt=calcall nosymm
> C 1 cfe2 c 1 cfe3 2 cfec3 o 2 oc4 1 ocfe4
3 dih4 o 3 oc5 2 occ5 1 dih5 c 1 cfe6 2 cfec6
3 dih6 o 6 oc7 1 ocfe7 3 dih7
> Nadia boutabba
> 3902,college station 1310
> tel +001-979-402-7688
Here is the response I got:
Please notice that for weak chemical bonds dispersion interactions (vdW)
are important, and they are not correctly described by the DFT method.
Try Q-Chem for free:
which has a few vdW methods. Please let me know if you have any
questions, I will be happy to help.
Dr. Marek Freindorf
here is the response I got from Dr lisa Perez from texas A1M university
I noticed that you have set the number of processors to 8 but only allocate
200MW of memory.
The system that you are looking at is quite small and even with the largest
basis set is not going to parallelize well past 2 cpus so, asking for 8 is
probably slowing your calculation down. Also, for dft calculations, it is a
good rule of thumb to ask for approximately 1gb/processor so, for a 2 processor
calculation you should ask for 2gb of memory.
Why are you running a calcall? Do you have problems with the optimization
without the calcall? A calcall performs a frequency calculation at every
geometry optimization step which is very expensive!
My suggestion: use
and you shouldn't need to split your read write files unless there is some
restriction of 240mw for a file size on your machine.
One more thing. I would be very careful using scf=qc for iron, you can easily
end up converging to an excited state. Normally, you need to hand manipulate
iron containing compounds and use finesse to get what you want instead of brute
Try the new processor and memory settings 1st and see how it goes.