LDF-HF calculation: Please specify a default basis or define basis sets for all atoms!

[Benjamin Shi]

Dear Molpro forum,

As a follow-up to this thread: https://groups.google.com/g/molpro-user/c/R-cl8B9FZXg, I have now been trying to perform LDF-HF embedded cluster calculations, where I use effective core potentials, with custom basis sets, as an embedding potential. I get the same error of:

Please specify a default basis or define basis sets for all atoms!

 ? Error

 ? Cannot find MINAO-PP in basis catalogue

 ? The problem occurs in binput

This time, trying to specify the minimal AO basis set with ao= in the ldf-rhf program does not work, is there a different parameter name for specifying these basis sets in the ldf-rhf program? Of course, it can be solved if I specify loc_method=pm to solve it but I would prefer IBOs.

Best wishes,

Benjamin

Example code:

***,molpro

!memory,700,m

orient,noorient

!gdirect

symmetry,nosym

geometry=input.geometry

set,charge=606

{lattice,input.lattice}

basis={

Ti1=def2-svp;

O1=def2-svp;

O2=def2-svp;

ECP,Ti2,18,3;

1; 2,1.000000,0.000000;

2; 2,0.860000,9.191690; 2,0.172000,0.008301;

2; 2,0.860000,17.997720; 2,0.172000,-0.032600;

2; 2,1.600000,-9.504310; 2,0.320000,-0.151370;

s, Ti2, 100000.00

set,ri

Ti1=def2-svp/jkfit;

O1=def2-svp/jkfit;

O2=def2-svp/jkfit;

s,Ti2,100000.00

set,jkfit;

Ti1=def2-svp/jkfit;

O1=def2-svp/jkfit;

O2=def2-svp/jkfit;

s, Ti2, 100000.00

set,aomin

Ti1=MINAO;

O1=MINAO;

O2=MINAO;

s, Ti2, 100000.00

set,guess

s, Ti2, 100000.00

}

{ldf-rhf,guess_basis=guess,df_basis=jkfit,maxit=1000;shift,-1.0,-0.5}