Can not read several lanl2dz ecp basis sets

[Miro]

Hello,

I have quartz molecule containing Si,O and H.

Nwchem 7.2.0 not read two lanl2dz basis sets, see error 

https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/projects/adsorbate_on_surface/quartz/Q-G.ecp_b3lyp.main_N4_n144_jid4835281.out_fail

I works only for one ecp basis set, see  https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/projects/adsorbate_on_surface/quartz/Q-G.ecp_b3lyp.nw_works

Any help, please ?

Miro

[Edoardo Aprà]

There is no ECP potential for the Oxygen atom, simply the orbital basis set.

The following input would work

...

basis spherical

  * library lanl2dz_ecp

end

ecp

 Si library lanl2dz_ecp

end

... 

[Miro]

Hello Edoardo,

no ECP for Oxygen ?  And how about the https://github.com/nwchemgit/nwchem/blob/master/src/basis/libraries/lanl2dz_ecp#L130 ?

Miro

[Miro]

Ah, it read ECP basis sets for all 3 elements, indeed:

Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
      Tag                 Description            Shells   Functions and Types
---------------- ------------------------------  ------  ---------------------
Si                       lanl2dz ecp                4        8   2s2p
H                        lanl2dz ecp                2        2   2s
O                        lanl2dz ecp                5        9   3s2p

On Saturday, 22 July 2023 at 18:27:07 UTC+2 Edoardo Aprà wrote: