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
Hi there,
I have one question about the
--uhfinxtb. In most other programs, they use multiplicity to represent the electron spin information. But the definition here ofuhfis a little different. it is number of unpaired electronsWhen I tried to use
xtbandxtbiffto generate interactions between CH3+ and indole. it seems that theE_ES_atomis really high in positive. Could you check if it is reasonable?xtb ch3+.xyz --chrg 1 --uhf 0 --lmorm xtblmoinfo 1xtb benzene.xyz --chrg 1 --uhf 0 --lmorm xtblmoinfo 2xtbiff 1 2 -spBy 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