[molpro-user] {SPAM}?

[akpathak at barc.gov.in]

I have run an open-shell CCSD(T) calculation on H2O+ system and the input is 
given below.

! bench/hbef.com $Revision: 2006.0 $
***,h2O: CCSD(T)
memory,64,m
print,basis,orbitals
jobname='test1'
mpptim_save='test1.dat'
gthresh,energy=1.d-6
gprint,cpu
geomtyp=xyz
geometry={
  3
UCCSD(T) calculations
 O      -1.85194  -0.16337  -0.00273
 H      -2.29448   0.1499    0.80711
 H      -2.29026   0.18628  -0.79989
}
SET,charge=1
SET,spin=1
basis={
basis,H,avtz;c;
basis,O,avtz;c;
}
HF
UCCSD(T)
  
I found that the CCSD(T) energy is -75.87901593 au which differs in second 
digit after decimal to the reported one though it matches nicely in case of 
neutral H2O system (closed shell).  
Please help to sort out the problem.

Thanking U
A.K.Pathak 


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