Multiwfn forum

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,758

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: //www.umsyar.com/multiwfn Multiwfn English forum: //www.umsyar.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: //www.umsyar.com/multiwfn Multiwfn English forum: //www.umsyar.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)

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.