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Hello. I'd like to obtain the aromaticity indexes from the Gaussian output files such as wfn, wfx, and fchk.
Especially, What I want to acquire is the excited state aromaticity, so I performed TD-DFT calculation in Gaussian.
Here is the input file of Gaussian that I used.
#p B3LYP/6-31+G(d) TD(Singlets, NStates=3, Root=1) Density=Current Output=WFN
Using wfn file, I tried to calculate FLU index but the error message occurred like below.
======== Fuzzy atomic space analysis ========
-10 Set X,Y,Z of reference point, current: 0.00000 0.00000 0.00000 Bohr
-6 Choose type of integration grid for AOM, current: Atomic grid
-5 Define the atoms to be considered in options 1, 2, 13, current: all atoms
-4 Adjust reference parameter for FLU
-3 Set the number of iterations for Becke partition, current: 3
-2 Select radius definition for Becke partition, current: Modified CSD
-1 Select method for partitioning atomic spaces, current: Becke
0 Return
1 Perform integration in fuzzy atomic spaces for a real space function
2 Calculate atomic and molecular multipole moments and <r^2>
3 Calculate and output atomic overlap matrix (AOM) in current folder
33 Calculate and output fragment overlap matrix (FOM) in current folder
4 Calculate localization (LI) and delocalization index (DI)
44 Calculate fragment LI (FLI) and interfragment DI (IFDI)
5 Calculate PDI (Para-delocalization index)
6 Calculate FLU (Aromatic fluctuation index)
7 Calculate FLU-pi
8 Perform integration in fuzzy overlap region for a real space functions
11 Calculate multi-center delocalization index
12 Calculate information-theoretic aromaticity index (ACS Omega, 3, 18370)
13 Calculate atomic effective volume, free volume, polarizability and C6 coefficient
Note: All orbitals are taken into account in AOM calculation
Allocating memory...
Radial points: 45 Angular points: 170 Total: 7650 per center
Please wait...
Progress: [--------------------------------------------------] 0.0 % -^Mforrtl: severe (174): SIGSEGV, segmentation fault occurred
I saw that the command 'ulimit -s unlimited' can resolve this issue, so I tried it but it didn't work well.
I installed Multiwfn in linux server, and due to a minor problem during installation, Multiwfn_noGUI is utilized to run Multiwfn.
Any comments would be surely helpful for treating this problem.
Sincerely,
Jonghwan Lee
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