[molpro-user] Dipole moment problem
H. -J. Werner
werner at theochem.uni-stuttgart.de
Wed May 4 14:04:25 BST 2005
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.
On Mi, 04 Mai 2005, Evans, Dr C.J. wrote:
>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.
>C, 1, r1
>H, 2, r2, 1, 180.0
>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
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de
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