Fix HCTH p=7/6 functional: unconverged SCF for HFC-NH triplet
This patch fixes HCTH p=7/6 functional which can not converge SCF for HFC-NH triplet system.
Wavefunction - UHF
Charge - 0
Multiplicity - 3
Basis - MIDI
SCF Solver - DIIS
Grid - 48.590
5
HFC-HN triplet
H 0.5272060531 -1.6981903162 0.7745734831
N 0.2139398890 -1.2002485003 -0.0908018321
C -0.4937258731 -0.0052493598 0.1881706036
H -1.5086084353 0.0318142577 -0.2223596448
F 0.2289975364 1.1455552686 -0.0745345798
Input file for GAMESS-US is here: https://github.com/gms-bbg/libxc-tests/blob/master/dft-libxc/parallel/default/rdft-HCTH76-gradient.inp
Edited by Igor S. Gerasimov