CCL: Problem in running QChem



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>
 >
 >
 >