Dear QChem community,
I am having problems using the ANO-RCC basis set with MnH molecule taken from https://www.basissetexchange.org/, since there are no native ANO basis sets available directly in its standard basis set library. I use it in a simple HF calculation:
"
$molecule
0 7
Mn1
H2 Mn1 1.710
$end
$rem
JOBTYPE sp
METHOD HF
BASIS GEN
PURECART 1111
$end
"
I obtain that this error before the SCF calculation starts:
"
Distance Matrix (Angstroms)
Mn( 1)
H ( 2) 1.710000
ERROR in qints omp thread 1/1: std::bad_alloc
ERROR in qints omp thread 1/1: std::bad_alloc
Q-Chem fatal error occurred in module libqints/qchem/aoints_job002.C, line 98:
Failed to evaluate Schwarz integrals.
Set SCHWARZ_INTS = -1 to disable Schwarz screening.
"
I have not included the basis set because its lenght. Do you know what is happening here? Thank you very much in advance for your help.