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

Irikura, Karl K. Dr. karl.irikura at nist.gov
Thu Jul 9 18:29:29 BST 2015

```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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