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#1 2026-08-05 19:00:34
- ucb-mgcf
- Member
- Registered: 2023-04-29
- Posts: 3
NTOs for SF-TDA in ORCA
Hello,
I want to use Multiwfn to generate NTOs for SF-TDA states in ORCA. The problem I'm having is that the singular values are all 0. I figure this has something to do with it being SF-TDA as opposed to regular TDA; I've successfully used Multiwfn for the latter many times. I'm following the same steps I use for regular TDA, should I be doing something different?
Here's an example output:
Summary of excited states:
State: 1 Exc. Energy: -0.058 eV Multi.: ? MO pairs: 22280
State: 2 Exc. Energy: 0.019 eV Multi.: ? MO pairs: 20053
State: 3 Exc. Energy: 0.578 eV Multi.: ? MO pairs: 22215
State: 4 Exc. Energy: 1.765 eV Multi.: ? MO pairs: 18903
State: 5 Exc. Energy: 1.830 eV Multi.: ? MO pairs: 18054
State: 6 Exc. Energy: 1.926 eV Multi.: ? MO pairs: 16279
State: 7 Exc. Energy: 1.997 eV Multi.: ? MO pairs: 18846
State: 8 Exc. Energy: 2.207 eV Multi.: ? MO pairs: 9096
Perform the analysis for which excited state? e.g. 2
1
Loading configuration coefficients of excited state 1...
Sum of square of excitation coefficients: 0.999937
Negative of the sum of square of de-excitation coefficients: 0.000000
Sum of above two values: 0.999937
Deviation to expected normalization value (1.0) is 0.000063
Involved highest unoccupied alpha orbital: 141 (alpha HOMO+ 0)
Involved highest unoccupied beta orbital: 815 (beta HOMO+ 676)
The highest 10 eigenvalues of alpha NTO pairs:
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
Sum of all alpha eigenvalues: 0.000000
The highest 10 eigenvalues of beta NTO pairs:
0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
Sum of all beta eigenvalues: 0.000000
Sum of all alpha and beta NTO eigenvalues: 0.000000
thanks!
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