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Pages: 1

#1 2018-06-18 06:42:56

SABYASACHI
Member
Registered: 2015-12-09
Posts: 10

Extraction of expection values of L^2 from RASSI output file

Dear Users,

I am using MOLCAS 8.0 and looking for extracting the expection values of L^2 of the CASSCF calculations generated spin-free states.

I am using RASSI input in the following pattern: 

>>COPY /home/complex/def-2-cas-9-7_Q-224.JobIph409007224 JOB001
>>COPY /home/complex/def-2-cas-9-7_S-21.JobIph60900721 JOB002
&SEWARD
cholesky
Coord=home/complex/comp-2-def-opt.xyz;
basis set
Fe.ANO-RCC-VTZP,P.ANO-RCC-VTZP,C.ANO-RCC-VDZ,H.ANO-RCC-VDZ;
group= nosymm;
angmom=0.00086200    0.87524500   -0.00254900;
sdipole
amfi;
&RASSI
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NrofJobIph=2 20 10
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
1 2 3 4 5 6 7 8 9 10
mees
spinorbit

What extra command line should be added to extract the  L^2 matrices?

Thank you.

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#2 2018-06-18 08:22:44

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: Extraction of expection values of L^2 from RASSI output file

I don't know if it will help you, but there's something called "AMProd" (used in the same way as "AngMom"), which is supposed to give products of angular momentum components. According to the source, the components of AMProd are:

1: Lx*Lx
2: (Lx*Ly + Ly*Lx) / 2
3: (Lx*Lz + Lz*Lx) / 2
4: Ly*Ly
5: (Ly*Lz + Lz*Ly) / 2
6: Lz*Lz

so maybe you can take the sum of components 1, 4 and 6. This is untested, so it could also be completely broken.

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#3 2018-06-19 08:20:21

SABYASACHI
Member
Registered: 2015-12-09
Posts: 10

Re: Extraction of expection values of L^2 from RASSI output file

Dear Ignacio,

Sorry for bothering you one more time. I tried to invoke "AMProd" in the rassi input file as follows:

>>COPY /home/complex/def-1-cas-9-7_Q-224.JobIph409007224 JOB001
 >>COPY /home/complex/def-1-cas-9-7_S-21.JobIph60900721 JOB002
  &SEWARD
    cholesky
    Coord
    /home/complex/comp-1-def-opt.xyz
    basis set
    Fe.ANO-RCC-VTZP,Cl.ANO-RCC-VTZP,P.ANO-RCC-VTZP,C.ANO-RCC-VDZ,H.ANO-RCC-VDZ
    group
    nosymm
    angmom
      0.00000000   -0.00344700    0.04056400
    sdipole
    amfi
  &RASSI
    Properties
      9
    'AngMom ' 1
    'AngMom ' 2
    'AngMom ' 3
    'AMProd ' 1
    'AMProd ' 2
    'AMProd ' 3
    'AMProd ' 4
    'AMProd ' 5
    'AMProd ' 6
    NrofJobIph
      2 20 10
      1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
      1 2 3 4 5 6 7 8 9 10
    mees
    spinorbit

The program computed the Lx, Ly and Lz matrix elemts but about "AMProd" it shows the following warning: 

###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Requested integrals are missing.                                     ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  Property name, and component:AMPROD                      1
  This record cannot be found. Some of the requested
  properties cannot be computed. Suggested fix: Try
  recomputing one-electron integrals with keyword
  'OneOnly', and additional keywords for the
  properties needed.
  Also missing:AMPROD                      2
  Also missing:AMPROD                      3
  Also missing:AMPROD                      4
  Also missing:AMPROD                      5
  Also missing:AMPROD                      6
  Also missing:AMPROD                      1
  Also missing:AMPROD                      2
  Also missing:AMPROD                      3
  Also missing:AMPROD                      4
  Also missing:AMPROD                      5
  Also missing:AMPROD                      6

Even I tried with using "OneOnly" but no help.
I understand that "AMProd" is not tested. Can you please have a look at these and suggest something. Will really appreciate this.

Thank you.

Sincerely
Sabyasachi

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#4 2018-06-19 08:38:11

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: Extraction of expection values of L^2 from RASSI output file

You have to add AMProd and its center to &SEWARD too.

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#5 2018-06-19 11:26:29

SABYASACHI
Member
Registered: 2015-12-09
Posts: 10

Re: Extraction of expection values of L^2 from RASSI output file

Thank you so much.

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#6 2018-06-20 14:07:02

SABYASACHI
Member
Registered: 2015-12-09
Posts: 10

Re: Extraction of expection values of L^2 from RASSI output file

Dear Ignacio,

First of all I express my sincere gratitude for your kind suggestions throughout.

I did "RASSI" calculations with "AMProd" keyword for a linear tri-atomic molecule (MnCl2), where Mn is the spin center and it is located at 0.0  0.0  0.0. The input is as follows:

 >>COPY /home/Mn-Cl2/mncl2-cas-17-11_462-symm.JobIph60170011462 JOB001
&SEWARD
cholesky
Coord=/home/Mn-Cl2/coord.xyz;
basis set
Mn.ANO-RCC-VTZP,Cl.ANO-RCC-VTZP;
group= nosymm;
angmom=0.0  0.0   0.0;
amprod=0.0  0.0   0.0;
sdipole
amfi;
&RASSI
Properties
9
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
'AMProd ' 1
'AMProd ' 2
'AMProd ' 3
'AMProd ' 4
'AMProd ' 5
'AMProd ' 6
NrofJobIph=1 10
1 2 3 4 5 6 7 8 9 10
mees
spinorbit

In the spin free property section of logfile I got the following expectation values:

<1|Lx^2|1> =   11187.8546
<1|Ly^2|1> =   11187.8540
<1||Lz^2|1> =  34.1922216

But for a linear tri atomic molecule <1||Lz^2|1> should be 1.
Can you please let me know :
         (i) is there any mistake in my input line?
  or    (ii) is there any nuclear contribution for such large number? If so, then how can we decouple the nuclear contributions.
and (iii)  in what unit these numbers are presented?

Will really appreciate your help.
Thank you.

Sincerely
Sabyasachi

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#7 2018-06-21 08:05:37

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: Extraction of expection values of L^2 from RASSI output file

I'm sorry, I don't know more, only that the units are most probably atomic units.

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#8 2018-06-21 08:11:20

SABYASACHI
Member
Registered: 2015-12-09
Posts: 10

Re: Extraction of expection values of L^2 from RASSI output file

Its alright. Thanks again for your help.

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