UHF in xtb

[WentongZhou]

Hi there,

I have one question about the --uhf in xtb. In most other programs, they use multiplicity to represent the electron spin information. But the definition here of uhf is a little different. it is number of unpaired electrons When I tried to use xtb and xtbiff to generate interactions between CH3+ and indole. it seems that the E_ES_atom is really high in positive. Could you check if it is reasonable? xtb ch3+.xyz --chrg 1 --uhf 0 --lmo
rm xtblmoinfo 1
xtb benzene.xyz --chrg 1 --uhf 0 --lmo
rm xtblmoinfo 2
xtbiff 1 2 -sp By using this method, I got the information below (kcal/mol): E Pauli : 3.132 E disp ATM: 0.001 E disp 2B: -1.430 E disp total : -1.428 E ES atom: 17.383 E ES LMO: 0.223 E ES total: 17.607 E induction: 0.022 E CT: -101.289 Eint total,gas: -81.957

Best, Wentong