Calculating parity violation energy difference between enantiomers at MP2 level using DIRAC package

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Kaushik Talukdar

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Jan 14, 2020, 5:16:53 AM1/14/20
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 Dear Users:
         Could somebody suggest an appropriate input format (with all the keywords/notations) for calculating parity violation energy difference between enantiomers at MP2 level using DIRAC package.
Thanking you in advance.

with regards,

Kaushik

Visscher, L.

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Jan 14, 2020, 6:12:34 AM1/14/20
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Dear Kaushimk,

An example can be found in test/MP2_properties/mp2_gradient.inp I paste this below for convenience (with removal of for you irrelevant properties that are also calculated). Kept the somewhat increased SCF precision as you typically want something of higher precision. The implementation  and precise formalism used is discussed in 

J. van Stralen, L. Visscher, C. Larsen, H. J. Aa.Jensen, First-order MP2 molecular properties in a relativistic framework, Chem Phys. 311 (2005) 81–95. doi:10.1016/j.chemphys.2004.10.018.

best regards,

Luuk

**DIRAC
.TITLE
Analytical first-order MP2 properties
.WAVE F
.PROPER
.4INDEX
**WAVE FUNCTIONS
.SCF
.RELCCSD
*SCF
.FCKCNV
1.0D-9
**PROPERTIES
.PVC
**MOLTRA
.ACTIVE
energy -15.0 100.0 1.0
**RELCCSD
.GRADIENT
*CCENER
.NOSD
.NOSDT
*CCFOPR
.MP2G
.RELAXED
*END OF


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Kaushik Talukdar

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Jan 14, 2020, 8:39:29 AM1/14/20
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Dear Professor Visscher,

Thank you for your reply. I will use the given input to calculate relevant property and let you know if I find any difficulty.

Also, I shall go through the reference suggested by you.

Thanks and best regards,

Kaushik
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Leonardo belpassi

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Jan 21, 2020, 11:30:43 AM1/21/20
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juan...@gmail.com

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Jan 21, 2022, 8:16:14 PMJan 21
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Dear Dirac developers,

Is there a way to calculate the parity violation energy differences adding a corresponding term to the hamiltonian, previous to the SCF?
Would it be correct to add the term H_PV (http://www.diracprogram.org/doc/release-19/manual/properties.html?highlight=pvc#pvc) to the hamiltonian? Is it possible?

Thanks


Juan José

Trond SAUE

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Jan 22, 2022, 1:28:43 AMJan 22
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Hi Juan José,

you mean you would like to include the PV term in the SCF-calculation ? Technically, it should be possible, but its contribution is exceedingly small compared to the electronic energy and would therefore drown in numerical noise.

All the best,

   Trond

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Laboratoire de Chimie et Physique Quantiques
UMR 5626 CNRS --- Université Toulouse III-Paul Sabatier
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Book: Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

Juan Jose Aucar

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Jan 22, 2022, 2:00:09 AMJan 22
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Yes that's what I mean.
I'm plotting some vector fields using the VISUAL module and I'd like to see if I can get some differences this way.
How do I add the PV operator into the hamiltonian?

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Trond SAUE

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Jan 22, 2022, 3:59:52 AMJan 22
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Hi again,

start by running an SCF on your system + calculation of PV as an expectation value. In this run recover the file AOPROPER

pam .. -- get AOPROPER

In your build directory there is a program called labread.x Run

labread.x AOPROPER

and send the output to the list.

Juan Jose Aucar

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Jan 22, 2022, 9:08:32 PMJan 22
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Hi Trond,

Thank you very much for the answers.

These are the labels I was looking for (for my test system):

        13     ********  22Jan22   SY 1FTTF  PVCSe 01
        15     ********  22Jan22   SY 1FTTF  PVCO  02
        17     ********  22Jan22   SY 1FTTF  PVCI  03
        19     ********  22Jan22   SY 1FTTF  PVCCl 04


Now I should be able to add this terms to the hamiltonian as:

**HAMILTONIAN
.OPERATOR
 'PVCSe 01'
.OPERATOR
 'PVCO  02'
.OPERATOR
 'PVCI  03'
.OPERATOR
 'PVCCl 04'

but I'm missing the common factor, right?

The Fermi coupling constant
GF = 2.22255×10-14Eh a03
and the weak nuclear charge
QAw=ZACpV+NACnV=ZA(1−4sin2θW)−NA
where DIRAC uses sin2θw=0.2319 so that
QAW=0.0724 ZA-NA
should be taken into account so that for each term the COMFACTOR should be
2.22255×10-14 * 0.0724 ZA-NA* (1/2√2)

Am I right?

Thanks again

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Juan Jose Aucar

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Jan 22, 2022, 9:30:08 PMJan 22
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This are the terms that have been added

image.png

so it seems I'm doing something wrong... if under **HAMILTONIAN I introduce the operator's names without '' then DIRAC doesn't find the operators
I attach the outputs
NR_2C_B3LYP_WF_ISeOCl-S.out.0
NR_2C_B3LYP_WF_ISeOCl-S.out

Trond Saue

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Jan 23, 2022, 3:48:20 AMJan 23
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Hi Juan,
I do not have my laptop here, so I can not see the factors, but you can check that from the previous output.
All the best,
Trond

Sent from my iPad

On 23 Jan 2022, at 03:08, Juan Jose Aucar <juan...@gmail.com> wrote:



Juan Jose Aucar

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Jan 23, 2022, 3:48:41 PMJan 23
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Hi Trond, 

Thanks again.
In the output (attached) I get the Q factor. 
To build the operator I also need the normalized nuclear charge densities and I can't find it in the one-electron operators availables.

The straightforward way would be to just enter the operators labels but I'm still getting the error described before (when I use the labels that I got from using labread.x it doesn't find them).

Thanks,
Juan José

NR_2C_B3LYP_PROPERTIES_ISeOCl-S.out
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