Multiwfn forum

mamin

Member

Registered: 2022-06-12

Posts: 5

Infinity and NAN in the CDFT.txt

Dear All,
I'm trying to calculate all CDFT indices for my system (which is a complex metal cluster of 4 Mn and a calcium ion connected through bridging oxygens). However, I'm getting a lot of NAN and infinity values. For example:
Condensed local softnesses (Hartree*e) and relative electrophilicity/nucleophilicity (dimensionless)
Atom s- s+ s0 s+/s- s-/s+
1(C ) Infinity Infinity Infinity NaN NaN
and
E(N): 0.000000 Hartree
E(N+1): 0.000000 Hartree
E(N-1): 0.000000 Hartree
E_HOMO(N): -0.171208 Hartree, -4.6588 eV
E_HOMO(N+1): -0.122035 Hartree, -3.3207 eV
E_HOMO(N-1): -0.176132 Hartree, -4.7928 eV
Vertical IP: 0.000000 Hartree, 0.0000 eV
Vertical EA: 0.000000 Hartree, 0.0000 eV
Mulliken electronegativity: 0.000000 Hartree, 0.0000 eV
Chemical potential: 0.000000 Hartree, 0.0000 eV
Hardness (=fundamental gap): 0.000000 Hartree, 0.0000 eV
Softness: Infinity Hartree^-1, Infinity eV^-1
Electrophilicity index: NaN Hartree, NaN eV
Nucleophilicity index: 0.163990 Hartree, 4.4624 eV

Why is that? what did I do wrong?
Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Infinity and NAN in the CDFT.txt

Which files did you use for CDFT analysis? How did you generate them? I need more detailed information.

mamin

Member

Registered: 2022-06-12

Posts: 5

Re: Infinity and NAN in the CDFT.txt

Thanks.
I generated the N.wfn, N+1.wfn and N-1.wfn files using Gaussian09. I used the B97D functional and 6-31g(d) basis sets for all atoms except Mn and Ca, I used LANDL, which is similar but with effective core potential.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Infinity and NAN in the CDFT.txt

Please send the three .wfn files as well as the corresponding input files of quantum chemistry program to my E-mail, I'll check.