tran lz Expec2 lzlz in multi program

[Gileadc]

Dear All,
I am trying to use the lzlz expectation value to determine the identity of each state, but i have some questions:
I am trying to follow this example from the user manual:

***,BH singlet Sigma and Delta states
r=2.1
geometry={b;h,b,r}
{hf;occ,3;wf,6,1;}
{multi;
occ,3,1,1;frozen,1;wf,6,1;state,3;lquant,0,2,0;wf,6,4;lquant,2;
tran,lz;
expec2,lzlz;}
! Sigma states:- energies -25.20509620 -24.94085861
{ci;occ,3,1,1;core,1;wf,6,1;state,2,1,3;}
! Delta states:- energies -24.98625171
{ci;occ,3,1,1;core,1;wf,6,1;state,1,2;}
! Delta state:- xy component
{ci;occ,3,1,1;core,1;wf,6,4;}

In the output file, in the section of  the mcscf calculation, these are the lzlz expectation values:

 !MCSCF expec        <1.1|LZLZ|1.1>    -0.000000000000
 !MCSCF expec        <2.1|LZLZ|2.1>    -0.000000000000
 !MCSCF expec        <3.1|LZLZ|3.1>    -0.000000000000
 !MCSCF expec        <1.4|LZLZ|1.4>     4.000000000000

(and for some reason it does not compute tran lz...)
But from what I understand, isn't the second state (2.1) should have lzlz of 4 as well (as we used lquant to force it to be a delta state)?

What do you guys think? 

Best regards and thanks for the help
Gilead

[Hans-Joachim Werner]

I get with the current Molpro version

!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000

!MCSCF expec <2.1|LZLZ|2.1> 4.000000000000

!MCSCF expec <3.1|LZLZ|3.1> -0.000000000000
!MCSCF expec <1.4|LZLZ|1.4> 4.000000000000

Which version did you use?

Joachim Werner

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[Alexander Mitrushchenkov]

Dear Gilead,

Can you provide full output including version etc? When I run your input, I have

 !MCSCF expec                      <1.1|LZLZ|1.1>    -0.000000000000

 !MCSCF expec                      <2.1|LZLZ|2.1>     4.000000000000

 !MCSCF expec                      <3.1|LZLZ|3.1>    -0.000000000000
 !MCSCF expec                      <1.4|LZLZ|1.4>     4.000000000000

As to transition LZ, it is zero by symmetry (it has symmetry 4 with your coordinates)

Best,

Alexander

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Laboratoire de Modélisation et Simulation Multi Echelle
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[Alexander Mitrushchenkov]

Dear Gilead,

Correction about LZ: indeed you have transition ME between 2.1 and 1.4. By default, since 2021, Molpro only calculates transitions with ground state. If you need all transition, you should prepend the operator list with 'all', like

tran,all,lz

Then in the output I have

 Transition values: (only non-zero values are shown)

 !MCSCF trans                        <1.4|LZ|2.1>    -2.000000000000i

Best,

Alexander

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[Gileadc]

Dear all, firstly let me thank you for your fast response.

my version of molpro is 2020.2

I will note that if I omit the lquant option, the output becomes:

 !MCSCF trans          <1.4|LZ|2.1>    -2.000000000000i

 !MCSCF expec        <1.1|LZLZ|1.1>    -0.000000000000

 !MCSCF expec        <2.1|LZLZ|2.1>     4.000000000000

 !MCSCF expec        <3.1|LZLZ|3.1>    -0.000000000000

 !MCSCF expec        <1.4|LZLZ|1.4>     4.000000000000

 Attached below is the output file I got with lquant and without lquant.

thanks for all the help

Gilead

[Hans-Joachim Werner]

This is indeed a bug in Molpro Version 2020.2, sorry for this. Please download the current 2021.2, with that it works.
Best regards

Joachim Werner


> Am 12.07.2021 um 10:24 schrieb Gileadc <gilea...@gmail.com>:
>

[Gileadc]

here is the other file. 

anyway I understand now that this is a version problem, and i will update mine asap. 

Thanks for all the help

Gilead