[molpro-user] non-adiabatic coupling matrix - diagonal elements

[jacek klos]

see here message from Kirk on similar topic: http://www.ccl.net/chemistry/resources/messages/2008/01/01.003-dir/index.html
i dont know what is the status of the DBOC in the  2008.1 version
best
jacek
On Jul 31, 2009, at 5:29 AM, Jan Franz wrote:

> Dear all,
> I would like to calculate diagonal matrix elements of non-adiabatic
> coupling matrix
> elements like:
> <1.1| d/dR |1.1> and <2.1| d/dR |2.1>,
> where the notation 2.1 means the second state in the first irrep.
>
> I am using the commands:
> {DDR,DR,2140.2,2141.2,8111.2;STATE,1.1,1.1}
>
> and I am getting the output:
>
>
> ...
>
> Construct non-adiabatic coupling elements by finite difference method
>
> Orbitals at R from                   2140.2 Type=NATURAL (state  
> averaged)
> Orbitals at R+dR from                2141.2 Type=DIABATIC (state  
> averaged)
>
> CENTER 1 DISPLACED BY     0.000000    0.000000   -0.001268
> CENTER 2 DISPLACED BY     0.000000    0.000000    0.008732
>
>
> Delta R                          0.01000000
>
> Transition density (R|R+DR) from     8111.2 for states 1.1 - 1.1
>
>
> **********************************************************************************************************************************
> DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
>
> ...
>
>
>
> After reading the transition density matrix the program
> does not print any numbers.
>
> It does for the non-diagonal matrix elements:
> e.g. <1.1| d/dR |2.1>.
>
>
> ...
>
> Construct non-adiabatic coupling elements by finite difference method
>
> Orbitals at R from                   2140.2 Type=NATURAL (state  
> averaged)
> Orbitals at R+dR from                2141.2 Type=DIABATIC (state  
> averaged)
>
> CENTER 1 DISPLACED BY     0.000000    0.000000   -0.001268
> CENTER 2 DISPLACED BY     0.000000    0.000000    0.008732
>
>
> Delta R                          0.01000000
>
> Transition density (R|R+DR) from     8111.2 for states 2.1 - 1.1
>
> CI contribution:                -0.00187707
> Overlap contribution:           -0.02549934
> Orbital contribution:            0.02572541
> !Total NACME:                   -0.00165100
>
>
>
> **********************************************************************************************************************************
> DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
>
> ...
>
>
>
>
>
>
>
> I would be very glad for any advice how to get the diagonal elements.
>
> I am using MOLPRO Version 2006.1.
> My input file is given below.
>
>
> Best regards,
>
> Jan
>
>
>
>
>
>
>
>
> input file:
>
>
>
> memory,50,m
> gprint orbital
>
> basis=AVTZ
> geometry={
> 	Li
> 	H  Li  RLH
> 	}
>
> RLH=1.7
>
>
> RLHVEC=[1.7]
>
> DR=0.01;
>
>
> {HF; WF,4,1,0}
>
> DO I=1,#RLHVEC
>    RLH=RLHVEC(I)
>
> {   MULTI;
>    CLOSED,0,0,0,0;
>    OCC,4,2,2,1;
>    WF,4,1,0;STATE,2;
>    ORBITAL,2140.2;
> }
>
>
> {   CI;
>    CORE,0,0,0,0;
>    CLOSED,0,0,0,0;
>    OCC,4,2,2,1;
>    WF,4,1,0;STATE,2;
>    SAVE,6011.2;
>    NOEXC;
> }
>
>
>    {CI;TRANS,6011.2,6011.2;DM,8011.2}
>
>
>    RLH=RLHVEC(I)+DR;
>
> {   MULTI;
>    CLOSED,0,0,0,0;
>    OCC,4,2,2,1;
>    WF,4,1,0;STATE,2;
>    START,2140.2;
>    ORBITAL,2141.2;
>    DIAB,2140.2;
> }
>
>
> {   CI;
>    CORE,0,0,0,0;
>    CLOSED,0,0,0,0;
>    OCC,4,2,2,1;
>    WF,4,1,0;STATE,2;
>    SAVE,6111.2;
>    NOEXC;
> }
>
>
>    {CI;TRANS,6011.2,6111.2;DM,8111.2}
>
>
>
>    RLH=RLHVEC(I)-DR;
>
> {   MULTI;
>    CLOSED,0,0,0,0;
>    OCC,4,2,2,1;
>    WF,4,1,0;STATE,2;
>    START,2140.2;
>    ORBITAL,2142.2;
>    DIAB,2140.2;
> }
>
>
> {   CI;
>    CORE,0,0,0,0;
>    CLOSED,0,0,0,0;
>    OCC,4,2,2,1;
>    WF,4,1,0;STATE,2;
>    SAVE,6211.2;
>    NOEXC;
> }
>
>
>    {CI;TRANS,6011.2,6211.2;DM,8211.2}
>
>
>
>
>
>    {DDR,DR,2140.2,2141.2,8111.2;STATE,1.1,1.1}
>    {DDR,DR,2140.2,2141.2,8111.2;STATE,1.1,2.1}
>    {DDR,DR,2140.2,2141.2,8111.2;STATE,2.1,2.1}
>
>    {DDR,-DR,2140.2,2141.2,8211.2;STATE,1.1,1.1}
>    {DDR,-DR,2140.2,2141.2,8211.2;STATE,1.1,2.1}
>    {DDR,-DR,2140.2,2141.2,8211.2;STATE,2.1,2.1}
>
>    {DDR,2*DR;ORBITAL,2140.2,2141.2,2142.2;DENSITY, 
> 8011.2,8111.2,8211.2;STATE,1.1,1.1}
>    {DDR,2*DR;ORBITAL,2140.2,2141.2,2142.2;DENSITY, 
> 8011.2,8111.2,8211.2;STATE,1.1,2.1}
>    {DDR,2*DR;ORBITAL,2140.2,2141.2,2142.2;DENSITY, 
> 8011.2,8111.2,8211.2;STATE,2.1,2.1}
>
>
>
>
> ENDDO
>
>
>
>
>
>
> -- 
> Dr. Jan Franz
> Institutionen för Kemi
> Göteborg University
> Kemivägen 10
> 412 96 Göteborg
> Sweden
>
> email: jan.franz at chem.gu.se
> phone: +46 (0) 31 786 9032
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

---------------------------------------
Jacek Klos, Ph. D.
Department of Chemistry and Biochemistry
University of Maryland
College Park, MD 20742 USA
tel: 1-301-405-1822
fax: 1-301-314-9121
http://www.researcherid.com/rid/A-6457-2008
----------------------------------------