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

[David W. Schwenke]

DDR doesn't print out a result because it is zero.
Identically zero.
>> 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
> ----------------------------------------
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