[molpro-user] Dipole moment problem

[Evans, Dr C.J.]

Hi All,

I am trying to calculate the dipole moment of the ground electronic state of GeCH at the CCSD level of theory. I have used the finite-difference approach, as stated in the manual, but my value of 0.004 D is about a factor of ten different from the GAUSSIAN determined value of 0.05 D. I have notice similar differences when I compare them against results from the program PSI. What am I doing wrong?

Here is my input.

basis={
default=cc-pVTZ
}

geometry={angstrom;
Ge
C,    1,   r1
H,    2,   r2,  1, 180.0
}

r1=1.76759
r2=1.07759

field=[0.005,-0.005]

do i=1,#field
dip,,,field(i)

rhf;wf,39,2,1;maxit,120;accu,16;
rccsd;maxit,50;
eccsd(i)=energy
enddo

dipccsd=(eccsd(1)-eccsd(2))/(field(1)-field(2))

show,diphf,dipccsd

---

cheers

Dr Corey Evans
Department of Chemistry
University of Leicester
Leicester, LE1 7RH, UK

phone (office): +44 (0)116 252 2088 
Fax.          : +44 (0)116 252 3789