Molcas Forum

Leo Gaspard

Member

Registered: 2019-04-12

Posts: 2

[SOLVED] XField not taken into account

Hello everyone,

I am trying to run embedded cluster calculations as explained here

But I figured out that removing the XField from my input did not change the SCF results at all, so I guess that the SEWARD does not take in account the charges. Here's my input :

&SEWARD
BSSH
CHOLesky

Basis set
Ir.ANO-RCC-VTZP
Ir1	0.00000000    0.00000000    0.00000000  angstrom
end of basis

Basis set
O.ANO-RCC-VTZP
O1     0.00000000    0.00000000   -2.05711000 angstrom 
O2    -1.08652000   -1.65583000    0.00000000 angstrom
O3     1.65583000   -1.08652000    0.00000000 angstrom
O4    -1.65582000    1.08652000    0.00000000 angstrom
O5     1.08651000    1.65582000    0.00000000 angstrom
O6     0.00000000    0.00000000    2.05711000 angstrom
end of basis

Basis set 
Sr.ECP.leo.0s.0s.0e-AIMP-SrO.  / PSEUD_EMBED
Sr1   0.00000000   -2.74234000   -1.91600000 angstrom
Sr2  -2.74234000    0.00000000   -1.91600000 angstrom
Sr3   0.00000000    2.74233000   -1.91600000 angstrom
Sr4   0.00000000    0.00000000   -4.53344000 angstrom
Sr5   2.74233000    0.00000000   -1.91600000 angstrom
Sr6   0.00000000    2.74233000    1.91600000 angstrom
Sr7   2.74233000    0.00000000    1.91600000 angstrom
Sr8   0.00000000   -2.74234000    1.91600000 angstrom
Sr9   0.00000000    0.00000000    4.53344000 angstrom
Sr10  -2.74234000    0.00000000    1.91600000 angstrom
end of basis

Basis set 
Mg.ECP.leo.0s.0s.0e-AIMP-MgO.       / PSEUD_EMBED
Ir2  -2.74234000   -2.74234000    0.00000000 angstrom
Ir3   2.74233000   -2.74234000    0.00000000 angstrom
Ir4  -2.74234000    2.74233000    0.00000000 angstrom
Ir5   2.74233000    2.74233000    0.00000000 angstrom
end of basis 

XField
278 Angstrom -1 
-1.65582000   -7.14050000   -6.44945000   -1.00000 0. 0. 0.
 1.65582000    7.14050000   -6.44945000   -1.00000 0. 0. 0.
-2.74234000   -8.22701000   -2.05711000   -1.42857 0. 0. 0.
...
2.74234000    8.22701000   -2.05711000   -1.42857 0. 0. 0.
-2.74234000   -8.22701000   -4.53344000    0.88889 0. 0. 0.
 2.74234000    8.22701000   -4.53344000    0.88889 0. 0. 0.
 1.08651000   -6.57119000   -6.44945000   -1.00000 0. 0. 0.
-1.08651000    6.57119000   -6.44945000   -1.00000 0. 0. 0.
end of input   

Does anyone have any idea of what is happening ?

I tried using GATEWAY before the SEWARD, but as I'm using AIMP and ECP, the SEWARD won't run

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] XField not taken into account

Maybe it's because you specified the multipole order to -1, which means no permanent multipoles, so the charges were not even read. Try with 0 or 1.

Leo Gaspard

Member

Registered: 2019-04-12

Posts: 2

Re: [SOLVED] XField not taken into account

Thanks a lot it worked !

I thought that setting -1 meant "only charges", my mistake