Keyword required for transition metal and actinide atoms
Closed this issue · 1 comments
AleksandraLeszczyk commented
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?
AleksandraLeszczyk commented
The error occurred as there is no density-fitting basis for U. I am closing the issue since the reason has been identified.