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

[Benj FitzPatrick]

Hi Seth,
I think there are a couple of things here.  First, I think you should put the
cis line after your hf declaration (see below).  Additionally, I believe -1.1
refers to the ground state, so you really want -2.1 to look at the excited state
(pg 172 in the eom-ccsd section says, " Note that state 1.1 is the ground-state
CCSD wave-function."

{hf
wf,16,1,0
}
cis,-2.1,trans=1

Also, my copy of 2008.1 doesn't recognize "cis" as a gprint keyword, so you
probably need to drop that one.  Finally, I think you have a typo in your
cartesians where the first "C*" should be "C".
Hope that helps,
Benj

---- Original message ----
>Date: Fri, 12 Dec 2008 08:31:41 +1000
>From: Seth Olsen <s.olsen1 at uq.edu.au>  
>Subject: [molpro-user] Unknown command CIS for HF-SCF?  
>To: molpro-user at molpro.net
>
>
>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 
>
>_______________________________________________
>Molpro-user mailing list
>Molpro-user at molpro.net
>http://www.molpro.net/mailman/listinfo/molpro-user