From owner-chemistry@ccl.net Fri Jan 22 11:09:01 2016 From: "Christoph Bannwarth cbannwar*|*uni-bonn.de" To: CCL Subject: CCL: HF-D dispersion software Message-Id: <-51975-160122110627-31395-dV8PwI867S3IVPIMw2bkYw-,-server.ccl.net> X-Original-From: Christoph Bannwarth Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 22 Jan 2016 17:06:06 +0100 MIME-Version: 1.0 Sent to CCL by: Christoph Bannwarth [cbannwar^uni-bonn.de] Dear Marco, as Diego has already pointed out, the D3 method is parametrized for Hartree-Fock. In ORCA: Run ORCA with the following options: ! HF D3BJ The BJ refers to the Becke-Johnson-damped variant of D3 (which is the default). In TURBOMOLE: Choose Hartree-Fock (i.e., do not set $dft) and specifiy in the control file.: $disp3 -bj In both programs, the dispersion energy will be added to the total energy (you can however find its individual contribution in the outputs as well). For the plain dispersion contribution, you can also use the standalone dftd3 code from Grimme's homepage: http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3 Just run it as dftd3 -func hf -bj The HF-3c method which Diego also mentioned is a low-cost method. It combines Hartree-Fock in a minimal basis with D3 and two geometric corrections for basis set incompleteness and superposition errors. (see: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23317/abstract ) If you are interested in using this, the method is available in ORCA as well ( ! HF-3c ). I hope, this helps! Best regards, Christoph From owner-chemistry@ccl.net Fri Jan 22 11:44:01 2016 From: "Eric Isaacs ebi2104..@..columbia.edu" To: CCL Subject: CCL: Problem in running QChem Message-Id: <-51976-160122105836-24515-Qi57K9xbAC+fi1kKRkRLfw.@.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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