CCL: Problem in running QChem
- From: Eric Isaacs <ebi2104(~)columbia.edu>
- Subject: CCL: Problem in running QChem
- Date: Fri, 22 Jan 2016 10:58:29 -0500
Hi Prasenjit,
As the error mentions, the problem is with the line "METHOD B3LYP". To
indicate use of B3LYP I think you need to use "EXCHANGE B3LYP"
instead. See
the Q-Chem manual <http://www.q-chem.com/qchem-website/technical-info4.html>
for more information on how to specify functionals. Note that for a
non-hybrid functional you will also need a line to indicate the correlation
part.
Hope this helps,
Eric
On Thu, Jan 21, 2016 at 10:04 PM, Prasenjit Seal seal.prasenjit ~ gmail.com
<owner-chemistry:_:ccl.net> wrote:
>
> Sent to CCL by: "Prasenjit Seal" [seal.prasenjit[]gmail.com]
> Hi,
>
> I am a beginner of QChem program.
>
> I have a problem (that might be simple to many users) while running this
> code. Whenever I try to run a job at our cluster, this is the error I
> receive every time.
>
> ***************************************************************
> Problem with processed rem input line:
> METHOD B3LYP
>
> Q-Chem fatal error occurred in module
> /short/z00/cyl900/qchem/trunk/qparser/read_rem.C, line 288:
>
> Illegal rem input in read_rem
> ***************************************************************
>
> I changed the JOBTYPE from SP to Optimization to Frequency, changed the
> method even just to see whether they have some problem with the
> combinations I provided. But every time, the same things happen. This is
> really very disturbing.
>
> Any kind of help or idea will highly be appreciated.
>
> For kind convenience, given below is the $rem section
>
>
> ************************************************
> $rem
> BASIS = 6-31G*
> GUI = 2
> JOB_TYPE = SP
> METHOD = B3LYP
> SCF_CONVERGENCE = 8
> SCF_MAX_CYCLES = 200
> XC_GRID = 1
> $end
> ************************************************
>
>
> Thanks and best regards,
> Prasenjit>
>
>
>