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

[Hugo Martiniano]

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
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