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

[Seth Olsen]

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