Dipole moment

[Peter Knowles]

Yes, you can calculate the dipole moment with any level of theory by
finite energy differences. You can add a multiple of the dipole
operator to the one-electron hamiltonian using the DIP command. There
is an example in examples/h2o_field.com (pointed to in the section on
finite field calculations in the manual)
Peter Knowles
Sudarko wrote at 12:40 on 26 April 2000:
 > 
 > Hi,
 > 
 > Can we calculate the dipole moment of a molecule with CCSD(T) level of
 > theory using molpro ?
 > 
 > Thanks,
 > Sudarko
 > ***************************************************************************
 > 
 > Sudarko                                         22A Norman St
 > Chemistry Department                            Waratah West NSW 2298
 > The University of Newcastle                     Tel : (H) +61 2 49688382
 > Callaghan NSW 2308                                    (O) +61 2 49215467

-- 
Prof. Peter J. Knowles              
Email P.J.Knowles at bham.ac.uk  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemistry, Univ. of Birmingham, Edgbaston, Birmingham, B15 2TT, UK.
WWW http://www.tc.bham.ac.uk/~peterk/