Introduction of a new ECP and basis set.

[Mateo Londoo]

Dear Molpro community,

I am trying to implemented a new ECP and basis set for Dy atom with 4f in valence, different from the ECP28MWB from Stuttgart. I just tried to add the explicit ECP and Basis sets as given in the manual but the following error is in the output.

 Program * Restricted Hartree-Fock

 Guess basis ATOMIC-GUESS,DY=ECP46_GUESS not found. No density guess!

 info=                    9

 ? Error

 ? failure in dsyev

 ? The problem occurs in diag2

Is there any way to solve it or what I am trying to do is just not viable?

Here is my imput :

 TEXT, Testing the PP by cundary and stevens on Dy

 gprint,basis,orbitals

 geometry={Dy}

 basis={

 ECP,1,46,3;                                                                     ! ECP input

  2;                                                                             !LOCL POTENTIAL FOR l=L=3

  1,14.4905817,-15.897237;1,2.82105135,-6.19939399;

  3;                                                                             ! S CONTRIBUTIONS

  2,-130.004348,2.739081;2,208.636024,3.049347;0,11.485466,16.574733;

  3;                                                                             ! P CONTRIBUTIONS

  0,11.62238,10.69436 ;2,125.415782,2.740558;2,-65.820382,2.41123463;

  2;                                                                             ! D CONTRIBUTIONS

  2,32.7977269,2.409613;0,7.98023135,6.49588252;

 s,1,12.360,4.15500,2.64700,0.99290,0.38030,0.08408;

 c,1.3,-0.046979,0.7231229,-1.6509757;

 c,4.4,1.0;

 c,5.5,1.0;

 c,6.6,1.0;

 p,1,12.360,4.15500,2.64700,0.99290,0.38030,0.08408;

 c,1.3,-0.0393311,0.3666596,-1.3190207;

 c,4.4,1.0;

 c,5.5,1.0;

 c,6.6,1.0;

 d,1,0.92440,0.42800,0.15230;

 c,1.1,0.1843126;

 c,2.2,0.4830810;

 c,3.3,0.4904145;

 f,1,97.470,35.710,15.580,7.006,3.259,1.440,0.5457;

 c,1.5,0.00115108,0.0764158,0.1964943,0.3225230,0.3569827;

 c,6.7,0.2906469,0.1461613;

 }

 gparam,dsyevd=0

 {rhf}

Thank you so much.

[peterso...@gmail.com]

Dear Mateo,

I think just add a “start,h0” to your rhf line, i.e.,  {rhf;start,h0}

best, -Kirk

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[Mateo Londoo]

Dear Kirk,

It works perfectly, thank you very much.

Best,

Mateo

On Mon, Feb 2, 2026 at 11:50 AM peterso...@gmail.com <peterso...@gmail.com> wrote:

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