Multiwfn forum

wham09

Member

Registered: 2025-09-19

Posts: 39

Electron excitation analysis of radicals

Dear Prof. Lu,

I am trying to study excitation of a doublet radical. There are some problems in using Multiwfn to analyze this problem, such as:
1) In the summary of excited states, all the [Multi.]'s are shown as "?" like below:
    State:    1    Exc. Energy:   2.852 eV   Multi.: ?    MO pairs:   42461
2) Atom contribution to hole and electron results looks like this:
    1(C )  Hole: 10.10 %  Electron:   NaN %  Overlap:  0.00 %  Diff.:    NaN %
3) IFCT (Hirshfeld) results are strange. For example, the results for S2 state seem fine, but the results for S1 state are full with "NaN"s.

The input lines I used for TDDFT are as below:
%chk=[checkpoint from ground-state opt calculation using PBE0-D3(BJ)/ma-SVP]
#p scf=(maxcycle=300) scrf=(solvent=dimethylsulfoxide) uwB97XD/gen TD(nstates=5) iop(9/40=4) guess=read nosymm

[Title]

0 2
[optimized geometry]

[ma-TZVP basis functions]

I'd be grateful if you could tell what the problem is.

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,144

Website

Re: Electron excitation analysis of radicals

I didn' find similar problems. If you can send me your full input and output files (including fch), I will test.