[molpro-user] Unknown command CIS for HF-SCF?

[Tatiana Korona]

Hi,

CIS is not a subcommand of HF. Apart from this, you should give at least 
one excited state (1.1 is the ground state!).

This output works for me:

***
memory,30,m
gprint,orbitals,basis
geomtyp=xyz
basis={default=6-31g}
geometry={nosymm,noorient;
     6
ethylene
  C     0.000000     0.000000     0.000000
  C     0.000000     0.000000     1.335000
  H     0.943102    -0.001000    -0.544500
  H    -0.943102     0.001000    -0.544500
  H    -0.943102     0.000000     1.879500
  H     0.943102     0.000000     1.879500
}

{hf
wf,16,1,0
}

cis,-2.1,trans=1

Best wishes,

Tatiana

On Fri, 12 Dec 2008, Seth Olsen wrote:

>
> Hi Molpro-Users,
>
> I am having trouble running a CIS calculation using the facility
> described in the EOM-CCSD chapter of the manual.  The job terminates
> with an "Unknown Command CIS for HF-SCF" message.  I am using 2008.1.
> Anybody know what's wrong?  The syntax described in the manual is pretty
> easy and hard to make a mistake with...
>
> Cheers,
>
> Seth
>
> P.S. Here is an input file which generated the error:
> ***
> memory,30,m
> file,1,ethylene-cis.int
> file,2,ethylene-cis.wfn
> gprint,orbitals,cis,basis
> geomtyp=xyz
> basis={default=6-31g}
> geometry={nosymm,noorient;
>    6
> ethylene
> C*     0.000000     0.000000     0.000000
> C     0.000000     0.000000     1.335000
> H     0.943102    -0.001000    -0.544500
> H    -0.943102     0.001000    -0.544500
> H    -0.943102     0.000000     1.879500
> H     0.943102     0.000000     1.879500
> }
>
> {hf
> wf,16,1,0
> cis,-1.1,trans=1
> }
>
>
> Here is the output:
>
> Primary working directories    : /jobfs/307195.ac-pbs
> Secondary working directories  : /jobfs/307195.ac-pbs
> Working directories for file 2 : /home/564/sco564/test_jobs/ethylenetest
> Wavefunction directory         : /home/564/sco564/test_jobs/ethylenetest/
> Main file repository           : /jobfs/307195.ac-pbs/
>
> cpu       : ia64 1600.000000 MHz
> FC        : /opt/intel-fc/10.1.018/bin/ifort
> FCVERSION : 10.1 ld /opt/intel-fc/10.1.018/lib/for_main.o:
> /export/users/nbtester/ipflinux_nightly/branch-10_1/20080805_000000/libdev/frtl/src/libfor/for_main.c:(.text+0x42):
> rm rm rm
> BLASLIB   : -L/opt/intel-mkl/10.0.011/lib/64 -lmkl_lapack -lmkl_core
> -lmkl_ipf -lguide -lpthread
> id        : anu
>
> MPP nodes nproc
> ac12         2
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to   8.0 MW (determined by -G option)
>
> MPP tuning parameters: Latency=     0 Microseconds,   Broadcast
> speed=    0 MB/sec
> default implementation of scratch files=sf
>
> ***,
> memory,30,m
> file,1,ethylene-cis.int
> file,2,ethylene-cis.wfn
> gprint,orbitals,cis,basis
> geomtyp=xyz
> basis={default=6-31g}
> geometry={nosymm,noorient;
>     6
> ethylene
>  C*     0.000000     0.000000     0.000000
>  C     0.000000     0.000000     1.335000
>  H     0.943102    -0.001000    -0.544500
>  H    -0.943102     0.001000    -0.544500
>  H    -0.943102     0.000000     1.879500
>  H     0.943102     0.000000     1.879500
> }
>
> {hf
> wf,16,1,0
> cis,-1.1,trans=1
> }
>
> Variables initialized (599), CPU time= 0.02 sec
> Commands  initialized (355), CPU time= 0.02 sec, 460 directives.
> Default parameters read. Elapsed time= 0.25 sec
> Checking input...
>
> Unknown directive CIS for command HF-SCF
>
> GLOBAL ERROR checkinp on processor   0
>
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>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)