Molcas Forum

Yuanqi Zhai

Member

Registered: 2017-06-27

Posts: 15

ECP option not compatible with Douglas-Kroll?

Hi,

   I have calculated a molecule with the second order Douglas-Kroll-Hess Hamiltonian employed like the code below:

&GATEWAY
coord=Dy1part.xyz
basis
Dy.ANO-RCC-VTZP, Al.ANO-RCC-VTZ, La.ECP.deGraaf.0s.0s.0e-La(LaMnO3), N.ANO-RCC-VDZ, O.ANO-RCC-VTZ, C.ANO-RCC-VDZ, H.ANO-RCC-VDZ
ANGM
0	0	0	Angstrom

&SEWARD
Douglas-Kroll
HIGH Cholesky
R02O02
AMFI

And the error statement is this:

###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###     ECP option not compatible with Douglas-Kroll!                       ###
 ###                                                                         ###
 ###                                                                         ###

Can someone tell me why?

regards,
Yuanqi Zhai

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: ECP option not compatible with Douglas-Kroll?

My guess is they are two different ways of dealing with relativistic effects, you pick one or the other.

Yuanqi Zhai

Member

Registered: 2017-06-27

Posts: 15

Re: ECP option not compatible with Douglas-Kroll?

So you mean I should remove 'Douglas-Kroll' or change basis set?

Actually I do not know very clearly 'you pick one or the other' means.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: ECP option not compatible with Douglas-Kroll?

Yes, exactly... Although ANO-RCC activates DK, so it's probably not compatible with ECP anyway.

Yuanqi Zhai

Member

Registered: 2017-06-27

Posts: 15

Re: ECP option not compatible with Douglas-Kroll?

Dear Ignacio,

    I have tried removing 'Douglas-Kroll', but nothing changed(the error statement is the same).

    As I see from some papers, when calculating the magnetic coupling (J) between Dy-Dy, they replace one Dy to La (AIMP)
before calculating individual properties. The model is now Dy-La, and the basis set of Dy is Dy.ANO-RCC-VTZP and La is La.ECP.deGraaf.0s.0s.0e-La(LaMnO3).

    But ANO-RCC will call DK and the error shows ECP is not compatible with it. So what should I do?

regards,
Yuanqi Zhai

Last edited by Yuanqi Zhai (2018-08-19 04:17:03)

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: ECP option not compatible with Douglas-Kroll?

Yuanqi Zhai,
with NODKroll option scalar relativistic effects are not computed.
There is also EXPErt keyword to bypass the error statement, but I'm not sure if it will work.
You should recompute to the published data to be sure.

Ignacio,
it looks like setup with ECP/AIMP and DK was functional in older versions of Molcas, but is dropped now.
What is the reason?
The same is with SOC together with ECP/AIMP.
It is weird especially in the case of zero electrons AIMPs.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: ECP option not compatible with Douglas-Kroll?

it looks like setup with ECP/AIMP and DK was functional in older versions of Molcas, but is dropped now.
What is the reason?
The same is with SOC together with ECP/AIMP.
It is weird especially in the case of zero electrons AIMPs.

That I don't know, I can only assume it was because the results could not be trusted.

hbakhshi

Member

Registered: 2024-04-23

Posts: 1

Re: ECP option not compatible with Douglas-Kroll?

I've faced the same problem and wondering how to troubleshoot it?!

jxzou

Member

Registered: 2020-09-11

Posts: 7

Re: ECP option not compatible with Douglas-Kroll?

I've faced the same problem and wondering how to troubleshoot it?!

The answer is simple: if you want to use the DKH2 hamiltonian, you cannot use any ECP/PP, and you are supposed to use all-electron basis sets for all elements in your studied system.

Last edited by jxzou (2024-05-02 02:57:27)