Multiwfn forum

krjt

Member

Registered: 2022-02-17

Posts: 5

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

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://www.shanxitv.org/multiwfn
 Multiwfn English forum: http://www.shanxitv.org/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://www.shanxitv.org/multiwfn
 Multiwfn English forum: http://www.shanxitv.org/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)

krjt

Member

Registered: 2022-02-17

Posts: 5

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.