Molcas Forum

jcruivo

Member

Registered: 2020-06-18

Posts: 3

[SOLVED] Extra basis set and Multiple instances of the same center

Hello everybody!

I'm trying to perform a simple SCF calculation for a molecule with an even-tempered extra basis set for some atoms. I've already done tasks like this for other systems, when I make an input like that for GATEWAY (simplified because the system have several atoms) and SEWARD:

&GATEWAY
Title
Molecule with extra basis set
Basis set
H.ano-rcc-vdzp.
  H10       1.228919000000      0.534445000000      2.374428000000 /Angstrom
  H11       2.929304000000      0.166181000000      2.098791000000 /Angstrom
  H12       0.044784000000     -2.168892000000      0.740819000000 /Angstrom
  H13       3.777266000000     -0.980337000000      0.199022000000 /Angstrom
  H14       2.762647000000     -1.796326000000     -0.999188000000 /Angstrom
  H15       2.839467000000     -2.408246000000      0.660441000000 /Angstrom
End of Basis

Basis set
X.... / Inline
          0.   0
* S-type functions
    2    2
           0.8842360793363D-02
           0.279620000D-02
1.00 0.00
0.00 1.00
X1       3.777266000000     -0.980337000000      0.199022000000 /Angstrom
X2       2.762647000000     -1.796326000000     -0.999188000000 /Angstrom
X3       2.839467000000     -2.408246000000      0.660441000000 /Angstrom
End of Basis

&SEWARD
cholesky

&SCF

I was surprised with the follow error in the SEWARD module:

      Basis set specifications :
      Symmetry species        a
      Basis functions         295
--


            Nuclear Potential Energy            669.00298780 au


      Basis set specifications :
      Symmetry species         a
      Basis functions          295

 Multiple instances of the same center!
 This is not allowed with AMFI.

In this case, atoms X1, X2 and X3 are the same that H13, H14 and H15, where I want to center the extra functions. Therefore, I correctly declared multiple instances for a same center. What I don't understand is why AMFI doesn't allow this, if I already have performed similar calculations for other molecules using this scheme in input. Can someone help me with this problem? I also want to know if there is a better way to make the GATEWAY input clearer than this example?

Thank you very much for your help!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: [SOLVED] Extra basis set and Multiple instances of the same center

I guess that's a limitation of AMFI or its implementation. AMFI is enabled by default with relativistic basis sets (like ANO-RCC), if your other calculations used a different basis, they wouldn't have this problem. You can disable it with NoAMFI (you may need EXPERT too). Alternatively, create a new basis set that includes your extra functions, or specify it "inline".

jcruivo

Member

Registered: 2020-06-18

Posts: 3

Re: [SOLVED] Extra basis set and Multiple instances of the same center

Thank you Ignacio! It works now with NoAMFI flag.