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#1 2018-08-17 13:42:18

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

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#2 2018-08-17 13:59:18

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 558

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.

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#3 2018-08-17 14:11:15

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.

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#4 2018-08-17 14:22:35

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 558

Re: ECP option not compatible with Douglas-Kroll?

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

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#5 2018-08-18 09:11:08

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)

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#6 2018-08-23 10:35:55

nikolay
Member
From: Stuttgart
Registered: 2016-03-21
Posts: 24

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.

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#7 2018-08-23 13:07:34

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 558

Re: ECP option not compatible with Douglas-Kroll?

nikolay wrote:

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.

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