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

[Werner Győrffy]

Dear Karl,

You are using version 2012.1.0. I recommend you to download latest patch 
to Molpro 2012.1 (that is patch level 25 now) from the Molpro website 
which is available to licensees. There are some recent changes related 
to property calculations. Otherwise, please use the solution recommended 
by Tatiana: 
http://www.molpro.net/pipermail/molpro-user/2015-July/006471.html .

Regards,

Werner.

On 07/10/2015 03:53 PM, Irikura, Karl K. Dr. wrote:> Dear Werner,
 >
 > Thank you for checking.  That is good news!
 >
 > Here is my version information:
 >> SHA1      : 2c68d29c09da70e1723824271fadde4bcd5f07a0
 >> ARCHNAME  : Linux/x86_64
 >> FC        : /opt/intel/compilerpro-12.0.2.137/bin/intel64/ifort
 >> FCVERSION : 12.0.2
 >> BLASLIB   :
 >
 > In the properties calculation:
 >> Start CCSD properties program.    Author: T. Korona (2001)
 >
 > Best regards,
 > Karl
 >

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
>
> -------------------------------------------------------------------
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>