[molpro-user] NBO analysis using QCISD density matrix

[cong.wang]

Dear everyone,

  Hello,

  Excuse me, I try to do a NBO analysis using MP2 and QCISD density
matrices. The MP2 level is normal terminated, but in the QCISD level
the record cannot be found.

The input file is

************************
 symmetry,nosym
 geomtyp=xyz
 geometry={
 3
          ! number of atoms
 This is an example of geometry input for water with an XYZ file
  O                 -0.70158099   -2.43083000    0.00000000
  H                  0.25841901   -2.43083000    0.00000000
  H                 -1.02203558   -1.52589417    0.00000000
 }
 basis=vdz
 HF
 mp2
 dm,3200.2
 qcisd
 dm,3300.2
 nbo;density,record=3200.2
 nbo;density,record=3300.2

************************


The end of the output file is

************************
 Program * Natural Orbitals         Author:  R. Mata

 Density matrix read from record         3200.2  Type=MP2/CHARGE (state 1.1)

 Population analysis by basis function type

 Unique atom        s        p        d        f        g    Total    Charge
   1  O       3.74677  5.12796  0.02325  0.00000  0.00000  8.89798  - 0.89798
   2  H       0.54332  0.00769  0.00000  0.00000  0.00000  0.55101  + 0.44899
   3  H       0.54332  0.00769  0.00000  0.00000  0.00000  0.55101  + 0.44899



 ***************************************************************************************************************************
*******
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.45       500      610      700
900      950      970     1000      129      960     11
00
                                          VAR    BASINP    GEOM
SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS
S
                                         1400     1410     1200
1210     1080     1600     1650     1700     1380
                                           T        V       H0
H01     AOSYM     SMH    MOLCAS    OPER     JKOP

              2       8        0.37       700     1000     2100
4100     4101     3200     8500     8501
                                         GEOM     BASIS     RHF
CPHF     CPHF      MP2     CPHF     CPHF

 PROGRAMS   *        TOTAL       NBO     QCISD       MP2        HF       INT
 CPU TIMES  *         0.63      0.01      0.18      0.09      0.03      0.06
 REAL TIME  *         2.81 SEC
 DISK USED  *        30.30 MB
 SF USED    *         1.07 MB
 GA USED    *         0.00 MB       (max)       0.00 MB       (current)


 ***************************************************************************************************************************
*******


 Program * Natural Orbitals         Author:  R. Mata


 ?DUMP RECORD    3300.2 NOT FOUND


********************

It seems the NBO analysis for MP2 density matrix is OK, but not for
QCISD, what is the reason for that and how to solve this problem?

Thank you very much
Best regards
Cong Wang

Ph. D. Student
Department of Chemistry
Laboratory for Instruction in Swedish
University of Helsinki
A.I. Virtanens plats 1
P.O. Box 55
FI-00014 University of Helsinki
FINLAND