[molpro-user] Saving transition density matrices from EOM-CCSD calculation

[Tatiana Korona]

Hi,

Hopefully all problems with saving EOM-CCSD density matrices and manipulating 
them by matrop are now officially solved in the new 2012.1 Molpro version (see 
manual.pdf for details).

Best wishes,

Tatiana

On Sat, 2 Jul 2011, Hugo Martiniano wrote:

> Hello,
>
> I am trying to save a transition density matrix from an EOM-CCSD
> calculation.
> If I am not mistaken, according to the manual, this can be done by setting
> trans=2
> and choosing a record, either with the dm directive or the densave keyword.
>
> The problem is that I can't get any one of these to work.
>
> With densave I get the following error:
>
> ********************************************************************************
>
>
> EOM-CCSD properties program.                 Author: T. Korona (2003)
>
> ********************************************************************************
>
>
>
> Records on file 2
>
> IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV
> PARENT  MPP_STATE
>   1     500  VAR          4096.   102002.         df          0      0
> 0      1
>   2     610  BASINP     106098.     8192.         df          0      0
> 0      1
>   3     700  GEOM       114290.    27110.         df          0      0
> 0      1
>   4    1000  BASIS      141400.      933.         df          0      0
> 0      1
>   5    2100  RHF        142333.     7552.         df          0      0
> 0      1
>   6    5555             149885.  2527727.         df          0      0
> 0      1
>   7    5040            2677612.      300.         df          0      0
> 0      1
>   8    5700            2677912.    10624.         df          0      0
> 0      1
>
> READM:  RECORD=    5700.2  EXTENSION= 0  OFFSET=          0.  ADDRESS=
> 2677912.  LEN=          20  IMPLEMENTATION=df
> CURRENT WRITTEN FILE LENGTH:  2677912.TRYING TO READ UP TO ADDRESS:
> 2677932.
> ? Error
> ? Trying to read beyond end of file
> ? The problem occurs in readm
>
> ERROR EXIT
> CURRENT STACK:      MAIN
>
>
> If I use dm I get a different one:
>
> Natural orbitals saved on record    5600.2 (orbital set 2)
>
> Bra <   1.1|,       Ket |  2.1>
>
> EOM-CCSD trans. dipole moment          0.00000000     0.00000000
> 0.36439832   <  1.1|  2.1>
>
>
> ?ERROR IN WRITE_DUMP: OVERWRRITING RECORD    5600.2  ENTRY
> DENSITY/TRANSITION SET= 2 WITH ILLEGAL LENGTH. NEW=     577 OLD=     300
>
> ERROR EXIT
> CURRENT STACK:      MAIN
>
>
> A sample input file is below:
>
> memory,100,m
> file,2,w_tdm.wfu
> symmetry,nosym
> geometry
> 3
>
> O         -0.32532        0.22659        0.00000
> H          0.62464        0.21785        0.00000
> H         -0.65067       -0.66595        0.00000
> endg
> basis=vdz;hf;{ccsd;eom,2.1,trans=2,densave=5600.2;}
>
>
> Am I missing something in my input or is there a bug in the program?
>
> The molpro version used is 2010.1 patch level 20 (latest).
>
> Thank you,
> Hugo
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)