From owner-chemistry&$at$&ccl.net Fri Jan 22 11:44:01 2016 From: "Eric Isaacs ebi2104.. ^at^ ..columbia.edu" To: CCL Subject: CCL: Problem in running QChem Message-Id: <-51976-160122105836-24515-Qi57K9xbAC+fi1kKRkRLfw.&$at$&.server.ccl.net> X-Original-From: Eric Isaacs Content-Type: multipart/alternative; boundary=001a113ed16e5b6d370529ee4acd Date: Fri, 22 Jan 2016 10:58:29 -0500 MIME-Version: 1.0 Sent to CCL by: Eric Isaacs [ebi2104|columbia.edu] --001a113ed16e5b6d370529ee4acd Content-Type: text/plain; charset=UTF-8 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 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 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> > > > --001a113ed16e5b6d370529ee4acd Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
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 for more information on how to specify functionals. Note that f= or a non-hybrid functional you will also need a line to indicate the correl= ation part.

Hope this helps,
Eric
=



On Thu, Jan 21, 2016 at 10:04 PM, Prasenjit Seal seal.prasenjit ~ <= a href=3D"http://gmail.com">gmail.com <owner-chemistry:_:ccl.net> wrote:

Sent to CCL by: "Prasenjit=C2=A0 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

=C2=A0Q-Chem fatal error occurred in module
/short/z00/cyl900/qchem/trunk/qparser/read_rem.C, line 288:

=C2=A0Illegal 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
=C2=A0 =C2=A0BASIS=C2=A0 =3D=C2=A0 6-31G*
=C2=A0 =C2=A0GUI=C2=A0 =3D=C2=A0 2
=C2=A0 =C2=A0JOB_TYPE=C2=A0 =3D=C2=A0 SP
=C2=A0 =C2=A0METHOD=C2=A0 =3D=C2=A0 B3LYP
=C2=A0 =C2=A0SCF_CONVERGENCE=C2=A0 =3D=C2=A0 8
=C2=A0 =C2=A0SCF_MAX_CYCLES=C2=A0 =3D=C2=A0 200
=C2=A0 =C2=A0XC_GRID=C2=A0 =3D=C2=A0 1
$end
************************************************


Thanks and best regards,
Prasenjit



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