[molpro-user] problem with dipole moment from CCSD density

[Werner Győrffy]

Dear Karl,

I ran your calculation with the aug-cc-pV(D+d)Z basis set by using the 
current (development) version of Molpro. The results are essentially 
identical to the ones by Code #1 and Code #2:

Frozen-core:
mu_x = 0.3653 D, mu_z = 1.8333 D (E = -660.852312 a.u.)
All electrons:
mu_x = 0.3662 D, mu_z = 1.8396 D (E = -660.916466 a.u.)

Which version of Molpro do you use?

Regards,

Werner.

PS: There is no aug-cc-pV(D+t)Z basis set.

On 07/09/2015 07:29 PM, Irikura, Karl K. Dr. wrote:
> Hi,
>
> I’m trying to compute a dipole moment using the finite-field approach,
> for a variety of correlated methods.  This is working, but during
> testing I found results that appear buggy for the correlated density.
> There are only two non-zero components (Cs point group).  Here are the
> values I get.  The molecule is (SO2)(CO), the calc is CCSD/aug-cc-pV(D+t)Z.
>
> Frozen-core
>
> Code #1:  mu_x = 0.3663 D, mu_z = 1.8332 D (E = -660.852312)
>
> Code #2:  mu_x = 0.3653 D, mu_z = 1.8334 D (E = -660.852312)
>
> MOLPRO: mu_x =  0.4450 D, mu_z = 1.7298 D (E = -660.852312)
>
> MOLPRO, finite-field:  mu_x = 0.3656(6) D, mu_z  = 1.8325(3) D
>
> Active core
>
> Code #1: mu_x = 0.3672 D, mu_z = 1.8395 D (E = -660.916466)
>
> Code #2: mu_x = 0.3662 D, mu_z = 1.8397 D  (E = -660.916466)
>
> MOLPRO: mu_x = 0.4455 D, mu_z = 1.7370 D  (E = -660.916466)
>
> MOLPRO, finite-field: mu_x = 0.3665(6) D, mu_z = 1.8388(3) D
>
> Everything is nicely consistent at the HF level.
>
> Here is my input file:
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> ***, SO2 CO Complex
>
> memory,220,m
>
> angstrom
>
> geomtyp=xyz
>
> geometry={
>
>      5
>
> UCCSD(T)/AUG-CC-PV(D+D)Z  ENERGY=-660.89251446
>
> S         -1.2013598699        0.0000000000        0.3645914371
>
> O         -1.2280384976        1.2649632874       -0.3826423804
>
> O         -1.2280384976       -1.2649632874       -0.3826423804
>
> C          2.1633891600        0.0000000000        0.1896882719
>
> O          3.2695357051        0.0000000000       -0.1104089492
>
> }
>
> basis=AUG-CC-PV(D+d)Z
>
> hf
>
> {ccsd,thrden=1.0d-11,thrvar=1.0d-11;
>
> expec,dm
>
> }
>
> show,dm*
>
> deb(1)=dmx*TODEBYE
>
> deb(2)=dmy*TODEBYE
>
> deb(3)=dmz*TODEBYE
>
> show,deb
>
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
> Please let me know if I am doing something wrong here.
>
> Thanks,
>
> Karl
>
> -------------------------------------------------------------------
>
> Dr. Karl K. Irikura
>
> National Institute of Standards and Technology
>
> 100 Bureau Drive, mail stop 8320
>
> Gaithersburg, MD 20899-8320
>
> voice:  301-975-2510   fax:  301-975-3670
>
> email: karl.irikura at nist.gov <mailto:karl.irikura at nist.gov>
>
> http://www.nist.gov/mml/csd/informatics_research/index.cfm
>
> -------------------------------------------------------------------
>
>
>
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