[molpro-user] {SPAM}? Re: NBO analysis using QCISD density matrix

[Tatiana Korona]

Hi,

Some time ago I made an example script of how to save various correlated 
densities in Molpro. I attach it to this e-mail. In your case "cphf,2" is 
missing.

Best wishes,

Tatiana

  On Sun, 20 Dec 2009, cong.wang wrote:

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

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)
-------------- next part --------------
***,
memory,10,m

geometry={f;h,f,1.7}
basis=avdz

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Examples for saving correlated densities. 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! In all cases, in order to be on the safe side, one should give
! a record different from the record where SCF orbitals are stored (usually it is 2100.2).
! If several densities are saved in the same record, 
! we should tell molpro which one should be taken (by "set=y").
! The correct number can be found by inspecting the output, looking for lines like:
! Density matrix saved on record      xxxx.x (density set y)

REKORD=5000.2

! Save MP2 natural orbitals to molden.
rhf
{mp2;natorb,REKORD}
{put,molden,mp2den.molden;orbital,REKORD}

REKORD=REKORD+1
! Save MP2 and MP3 natural orbitals to molden.
rhf
{mp3;expec;core,0;natorb,REKORD}
{put,molden,mp2den_ae.molden;orbital,REKORD,set=1}
{put,molden,mp3den_ae.molden;orbital,REKORD,set=2}

REKORD=REKORD+1
! Save CCSD natural orbitals to molden. Note that a place where to save density ("dm,record"
! or "natorb,record") should be specified. Otherwise density is not saved.
rhf
{ccsd;
core,0
expec,relax
dm,REKORD ! or natorb,REKORD
}
{put,molden,ccsdden_ae.molden;orbital,REKORD}

REKORD=REKORD+1
! Save XCCSD natural orbitals to molden. Note that in this case
! "natorb,record" should be specified ("dm,record" is not enough).
rhf
{ccsd;
cprop,prop_order=-4,xden=1
natorb,REKORD
}
{put,molden,xccsdden.molden;orbital,REKORD}

REKORD=REKORD+1
! Save QCISD natural orbitals to molden. Note that cphf,2 is necessary to save QCISD density
! and that "natorb,record" ("dm,record" is not enough) should be given, so that the natural
! orbitals cab be calculated
rhf
{qcisd
cphf,2
natorb,REKORD
}
{put,molden,qciden.molden;orbital,REKORD}

REKORD=REKORD+1
! Save QCISD(T) natural orbitals to molden.
rhf
{qcisd(t)
cphf,2
natorb,REKORD
}
{put,molden,qcitden.molden;orbital,REKORD}