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#1 2022-03-15 16:47:11
- krjt
- Member
- Registered: 2022-02-17
- Posts: 9
There is a problem on batch analysis of multiple output files
I faced a peculiar problem with MultiWfn.
I had to analyze the output of two tddft calculations.
I have used the following sequence of inputs:
outfile1
18
15
n
0
r
outfile2
18
15
n
0
q
The results printed on the screen for the second analysis (outfile2) was same as that obtained for outfile1.
It appears that the program is not resetting the parameters while loading a new output file using the command 'r'.
I had faced the same problem on using batch method with the above sequence of input.
Both the tddft output files were generated as suggested.
Justin
Offline
#2 2022-03-15 19:42:51
Re: There is a problem on batch analysis of multiple output files
Dear Justin,
I didn't find this problem at least for latest version on Multiwfn website, an example is shown below, it can be seen that the printed information are different for the two files. Please updated to latest version and check if this problem no longer exists.
Best regards,
Tian
Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2022-Mar-15
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
Multiwfn official website: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( Number of parallel threads: 8 Current date: 2022-03-16 Time: 03:40:22 )
Input file path, for example E:\Touhou_project\Ran_Yakumo.wfn
(Supported: .mwfn/wfn/wfx/fch/molden/31/chg/pdb/xyz/mol/mol2/cif/cub, etc.)
Hint: Press ENTER button directly can select file in a GUI window. To reload th
e file last time used, simply input the letter "o". Input such as ?miku.fch can
open the miku.fch in the same folder as the file last time used.
C:\Users\Sobereva\Desktop\N-phenylpyrrole.out
Please wait...
Trying to load geometry from this file...
Geometry (final, input orientation) has been loaded from this file
Number of alpha/beta/total electrons: 38 38 76
Loaded C:\Users\Sobereva\Desktop\N-phenylpyrrole.out successfully!
Formula: H9 C10 N1
Molecule weight: 143.18553 Da
Point group: C2v
"q": Exit program gracefully "r": Load a new file
************ Main function menu ************
0 Show molecular structure and view orbitals
1 Output all properties at a point 2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
6 Check & modify wavefunction
7 Population analysis and calculation of atomic charges
8 Orbital composition analysis 9 Bond order analysis
10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
17 Basin analysis 18 Electron excitation analysis
19 Orbital localization analysis 20 Visual study of weak interaction
21 Energy decomposition analysis 22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis 24 (Hyper)polarizability analysis
25 Electron delocalization and aromaticity analyses
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
18
============ Electronic excitation analyses ============
-1 Check, modify and export configuration coefficients of an excitation
0 Return
1 Analyze and visualize hole&electron distribution, transition density, and tra
nsition electric/magnetic dipole moment density
2 Plot atom/fragment transition matrix of various kinds as heat map
3 Analyze charge-transfer based on density difference grid data (JCTC,7,2498)
4 Calculate delta_r index to measure charge-transfer length (JCTC,9,3118)
5 Calculate transition electric dipole moments between all states and electric
dipole moment of each state
6 Generate natural transition orbitals (NTOs)
7 Calculate ghost-hunter index (JCC,38,2151)
8 Calculate interfragment charge transfer via IFCT method
9 Generate and export transition density matrix
10 Decompose transition dipole moment as molecular orbital pair contributions
11 Decompose transition dipole moment as basis function and atom contributions
12 Calculate Mulliken atomic transition charges
13 Generate natural orbitals of specific excited states
14 Calculate lambda index to characterize electron excitation (JCP,128,044118)
15 Print major MO transitions in all excited states
16 Charge-transfer spectrum (CTS) analysis (Carbon,187,78)
15
The reference state is closed-shell
The number of basis functions: 227
Note: This file is recognized as a Gaussian output file
There are 5 excited states, loading basic information...
Loading configuration coefficients...
Summary of excited states:
Exc.state# Exc.energy(eV) Multi. MO pairs Normalization
1 5.06150 1 2547 0.500000
2 5.07390 1 2143 0.499997
3 5.24510 1 2286 0.499994
4 5.93650 1 792 0.500000
5 5.96690 1 1734 0.499998
HOMO index: 38
LUMO index: 39
Only MO transitions with absolute contribution >= 5.0 % are shown below. It co
rresponds to 10 times of "compthres" parameter in settings.ini
# 1 5.0615 eV 244.96 nm f= 0.39350 Spin multiplicity= 1:
H -> L 90.5%
# 2 5.0739 eV 244.36 nm f= 0.01390 Spin multiplicity= 1:
H -> L+1 66.7%, H-2 -> L 20.8%
# 3 5.2451 eV 236.38 nm f= 0.02140 Spin multiplicity= 1:
H-1 -> L 91.7%
# 4 5.9365 eV 208.85 nm f= 0.00000 Spin multiplicity= 1:
H-1 -> L+2 50.2%, H-1 -> L+4 39.8%
# 5 5.9669 eV 207.79 nm f= 0.16740 Spin multiplicity= 1:
H-1 -> L+1 95.4%
Do you want to export above information to N-phenylpyrrole_exc.txt in current f
older? (y/n)
n
============ Electronic excitation analyses ============
-1 Check, modify and export configuration coefficients of an excitation
0 Return
1 Analyze and visualize hole&electron distribution, transition density, and tra
nsition electric/magnetic dipole moment density
2 Plot atom/fragment transition matrix of various kinds as heat map
3 Analyze charge-transfer based on density difference grid data (JCTC,7,2498)
4 Calculate delta_r index to measure charge-transfer length (JCTC,9,3118)
5 Calculate transition electric dipole moments between all states and electric
dipole moment of each state
6 Generate natural transition orbitals (NTOs)
7 Calculate ghost-hunter index (JCC,38,2151)
8 Calculate interfragment charge transfer via IFCT method
9 Generate and export transition density matrix
10 Decompose transition dipole moment as molecular orbital pair contributions
11 Decompose transition dipole moment as basis function and atom contributions
12 Calculate Mulliken atomic transition charges
13 Generate natural orbitals of specific excited states
14 Calculate lambda index to characterize electron excitation (JCP,128,044118)
15 Print major MO transitions in all excited states
16 Charge-transfer spectrum (CTS) analysis (Carbon,187,78)
0
"q": Exit program gracefully "r": Load a new file
************ Main function menu ************
0 Show molecular structure and view orbitals
1 Output all properties at a point 2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
6 Check & modify wavefunction
7 Population analysis and calculation of atomic charges
8 Orbital composition analysis 9 Bond order analysis
10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
17 Basin analysis 18 Electron excitation analysis
19 Orbital localization analysis 20 Visual study of weak interaction
21 Energy decomposition analysis 22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis 24 (Hyper)polarizability analysis
25 Electron delocalization and aromaticity analyses
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
r
Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2022-Mar-15
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
Multiwfn official website: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( Number of parallel threads: 8 Current date: 2022-03-16 Time: 03:40:31 )
Input file path, for example E:\Plastic_Memories\Aira.wfn
(Supported: .mwfn/wfn/wfx/fch/molden/31/chg/pdb/xyz/mol/mol2/cif/cub, etc.)
Hint: Press ENTER button directly can select file in a GUI window. To reload th
e file last time used, simply input the letter "o". Input such as ?miku.fch can
open the miku.fch in the same folder as the file last time used.
C:\Users\Sobereva\Desktop\D-pi-A.out
Please wait...
Trying to load geometry from this file...
Geometry (final, input orientation) has been loaded from this file
Number of alpha/beta/total electrons: 56 56 112
Loaded C:\Users\Sobereva\Desktop\D-pi-A.out successfully!
Formula: H10 C12 N2 O2
Molecule weight: 214.22045 Da
Point group: C1
"q": Exit program gracefully "r": Load a new file
************ Main function menu ************
0 Show molecular structure and view orbitals
1 Output all properties at a point 2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
6 Check & modify wavefunction
7 Population analysis and calculation of atomic charges
8 Orbital composition analysis 9 Bond order analysis
10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
17 Basin analysis 18 Electron excitation analysis
19 Orbital localization analysis 20 Visual study of weak interaction
21 Energy decomposition analysis 22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis 24 (Hyper)polarizability analysis
25 Electron delocalization and aromaticity analyses
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
18
============ Electronic excitation analyses ============
-1 Check, modify and export configuration coefficients of an excitation
0 Return
1 Analyze and visualize hole&electron distribution, transition density, and tra
nsition electric/magnetic dipole moment density
2 Plot atom/fragment transition matrix of various kinds as heat map
3 Analyze charge-transfer based on density difference grid data (JCTC,7,2498)
4 Calculate delta_r index to measure charge-transfer length (JCTC,9,3118)
5 Calculate transition electric dipole moments between all states and electric
dipole moment of each state
6 Generate natural transition orbitals (NTOs)
7 Calculate ghost-hunter index (JCC,38,2151)
8 Calculate interfragment charge transfer via IFCT method
9 Generate and export transition density matrix
10 Decompose transition dipole moment as molecular orbital pair contributions
11 Decompose transition dipole moment as basis function and atom contributions
12 Calculate Mulliken atomic transition charges
13 Generate natural orbitals of specific excited states
14 Calculate lambda index to characterize electron excitation (JCP,128,044118)
15 Print major MO transitions in all excited states
16 Charge-transfer spectrum (CTS) analysis (Carbon,187,78)
15
The reference state is closed-shell
The number of basis functions: 260
Note: This file is recognized as a Gaussian output file
There are 5 excited states, loading basic information...
Loading configuration coefficients...
Summary of excited states:
Exc.state# Exc.energy(eV) Multi. MO pairs Normalization
1 3.90690 1 2317 0.500004
2 4.06240 1 5393 0.500004
3 4.41660 1 1966 0.499992
4 4.79120 1 4567 0.500000
5 4.88720 1 4771 0.500004
HOMO index: 56
LUMO index: 57
Only MO transitions with absolute contribution >= 5.0 % are shown below. It co
rresponds to 10 times of "compthres" parameter in settings.ini
# 1 3.9069 eV 317.35 nm f= 0.01880 Spin multiplicity= 1:
H-4 -> L 81.9%, H-4 -> L+2 12.1%
# 2 4.0624 eV 305.20 nm f= 0.63550 Spin multiplicity= 1:
H -> L 86.0%, H-3 -> L 5.3%
# 3 4.4166 eV 280.72 nm f= 0.00010 Spin multiplicity= 1:
H-6 -> L 85.3%, H-6 -> L+2 11.9%
# 4 4.7912 eV 258.77 nm f= 0.01350 Spin multiplicity= 1:
H-2 -> L 54.5%, H -> L+1 27.6%, H-3 -> L+1 6.4%
# 5 4.8872 eV 253.69 nm f= 0.00790 Spin multiplicity= 1:
H -> L+3 57.3%, H-2 -> L 17.0%, H-1 -> L+2 8.8%, H-1 -> L 8.0%
Do you want to export above information to D-pi-A_exc.txt in current folder? (y
/n)Offline
#3 2022-03-16 18:10:16
- krjt
- Member
- Registered: 2022-02-17
- Posts: 9
Re: There is a problem on batch analysis of multiple output files
yes Prof. Lu. I was using Multiwfn 3.7. Now I installed 3.8 dev. It is working fine in that.
Thanks.
Offline