Molcas Forum

rishu

Member

Registered: 2020-10-03

Posts: 25

Using XFIELD keyword

Hi.
I have gone through the manual but I am not able to understand the use of XFIELD module.
I want to optimize the geometry and do magnetic properties calculations using (RASSCF and SINGLE_ANISO) under the presence of applied electric field.
Can anybody provide and explain the input for this ?
Thanks in advance.

rishu

Member

Registered: 2020-10-03

Posts: 25

Re: Using XFIELD keyword

Can anybody please explain this ?

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: Using XFIELD keyword

I use XFIELD to introduce field form point charges, but I never used it to apply uniform electric field.

rishu

Member

Registered: 2020-10-03

Posts: 25

Re: Using XFIELD keyword

Can you please share the input for this ?

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: Using XFIELD keyword

Sure, here is an example:

>>>COPY $CurrDir/1s.pts-mc $WorkDir

&gateway
 RICD
 Basis set
  Fe.ANO-RCC-VTZP
   Fe    0.000000    0.000000   0.000000  Angstrom
 End of basis
 Xfield
  1s.pts-mc
End of input

&seward

&scf

Where 1s.pts-mc is

4 0 Angstrom
-10.4999807    -7.2746000    -1.9351700    1.0000
-10.4999807    -7.2746000     1.9351700   -2.0000
 -9.4499826    -1.8186500    -7.7406800    2.0000
-11.5499787    -5.4559500    -1.9351700   -1.0000

The tricky part is to copy the file from $CurrDir to $WorkDir.
Other details are here : molcas.gitlab.io/OpenMolcas/sphinx/users.guide/programs/gateway.html?highlight=xfield.

rishu

Member

Registered: 2020-10-03

Posts: 25

Re: Using XFIELD keyword

Much thanks for the input.
It will be very helpful if you can please also share the output corresponding to this?

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: Using XFIELD keyword

The output is too lengthy to post here. Why do you need it at all?