[molpro-user] Dipole moment problem

[H. -J. Werner]

Perhaps triples are included in the Gaussian calculation, 
or they use perhaps uhf/uccsd?
 Using gthresh,energy=1.d-10 I get
 SETTING DIPRCCSD       =         0.00473784  AU
 SETTING DIPRCCSDT      =         0.04875220  AU
 SETTING DIPUCCSD       =         0.00621059  AU
 SETTING DIPUCCSDT      =         0.04974461  AU
Note that UHF is spin contaminated in this case and that UHF cannot be used
as reference for UCCSD in Molpro.
Joachim Werner


On Mi, 04 Mai 2005, Evans, Dr C.J. wrote:

>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

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de