qsimulate-open/bagel

Keyword required for transition metal and actinide atoms

Closed this issue · 1 comments

I am trying to run relativistic Hartree-Fock calculations for the UO_2^2+ molecule. My input structure is

  1 { "bagel" : [
  2
  3 {
  4   "title" : "molecule",
  5   "basis" : "ecp60mdf",
  6   "df_basis" : "svp-jkfit",
  7   "angstrom" : "true",
  8   "geometry" : [
  9     { "atom" : "U",  "xyz" : [ 0.0000,  0.0000,  0.0000]},
 10     { "atom" : "O",  "xyz" : [ 0.0000,  0.0000,  1.7300], "basis" : "cc-pvdz"},
 11     { "atom" : "O",  "xyz" : [ 0.0000,  0.0000, -1.7300], "basis" : "cc-pvdz"}
 12   ]
 13 },
 14
 15 {
 16   "title" : "hf",
 17   "charge": 2,
 18   "thresh" : 1.0e-9
 19 }
 20
 21 ]}

I obtain the following error


  * process grid (1, 1) will be used
    DESKTOP-E8H3OUI

  * using 16 threads per process

  ===============================================================
    BAGEL - Freshly leavened quantum chemistry
  ===============================================================

  ERROR: EXCEPTION RAISED:  A required keyword is missing from the input:  U

The error does not appear if only light atoms are present. What the required keyword is?

The error occurred as there is no density-fitting basis for U. I am closing the issue since the reason has been identified.