Multiwfn forum

astvl

Member

Registered: 2020-07-03

Posts: 5

deformation density analysis

i would like to analyze deformation density analysis in ubuntu system. so i copy the atomic wave function to current working directory. then i got following error. kindly suggest to do further
~/Desktop/Multiwfn_3.8_dev_bin_Linux$ ./Multiwfn ac.wfx
Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2024-May-17
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED IN MAIN TEXT*** if Multiwfn is used 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: 6 Current date: 2024-05-21 Time: 17:30:19 )

Warning: You should set OMP_STACKSIZE environment variable as mentioned in Section 2.1.2 of Multiwfn manual!

Please wait...

Total energy: -1893.423557229440 Hartree, Virial ratio: 2.00336470
Total/Alpha/Beta electrons: 182.0000 91.0000 91.0000
Number of orbital: 91, Atoms: 36, GTFs: 962
This is restricted closed-shell single-determinant wavefunction

Loaded ac.wfx successfully!

Formula: H13 C16 N1 O4 Cl2 Total atoms: 36
Molecule weight: 354.18520 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
26 Structure and geometry related analyses
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
4
-10 Return to main menu
-2 Obtain deformation property
-1 Obtain promolecule property
0 Set custom operation
----------- Available real space functions -----------
1 Electron density (rho) 2 Gradient norm of rho 3 Laplacian of rho
4 Value of orbital wavefunction 44 Orbital probability density
5 Electron spin density
6 Hamiltonian kinetic energy density K(r)
7 Lagrangian kinetic energy density G(r)
8 Electrostatic potential from nuclear charges
9 Electron Localization Function (ELF)
10 Localized orbital locator (LOL)
11 Local information entropy
12 Total electrostatic potential (ESP)
13 Reduced density gradient (RDG) 14 RDG with promolecular approximation
15 Sign(lambda2)*rho 16 Sign(lambda2)*rho with promolecular approximation
17 Correlation hole for alpha, ref. point: 0.00000 0.00000 0.00000
18 Average local ionization energy (ALIE)
19 Source function, mode: 1, ref. point: 0.00000 0.00000 0.00000
20 Electron delocal. range func. EDR(r;d) 21 Orbital overlap dist. func. D(r)
22 Delta-g (promolecular approximation) 23 Delta-g (Hirshfeld partition)
24 Interaction region indicator (IRI) 25 van der Waals potential (probe=C )
100 User-defined function (iuserfunc= 0), see Section 2.7 of manual
-2
Running: mkdir wfntmp
mkdir: cannot create directory ‘atomwfn’: File exists
All atom .wfn files needed have already presented in "atomwfn" folder, we will not calculate them
Deleting wfntmp/*.gjf

forrtl: No such file or directory
forrtl: severe (29): file not found, unit 10, file /home/thangavel/Desktop/Multiwfn_3.8_dev_bin_Linux/wfntmp/Cl.wfn
Image PC Routine Line Source
Multiwfn 00000000020DAC4B Unknown Unknown Unknown
Multiwfn 00000000020F9440 Unknown Unknown Unknown
Multiwfn 000000000072B57C Unknown Unknown Unknown
Multiwfn 000000000055F970 Unknown Unknown Unknown
Multiwfn 000000000087E8D2 Unknown Unknown Unknown
Multiwfn 000000000085AE6F Unknown Unknown Unknown
Multiwfn 0000000000431822 Unknown Unknown Unknown
libc-2.31.so 00007FE9474B1083 __libc_start_main Unknown Unknown
Multiwfn 0000000000431729 Unknown Unknown Unknown

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,763

Website

Re: deformation density analysis

It is very strange. Multiwfn never automatically creates "atomwfn" folder in current folder, there is no reason to prompt "mkdir: cannot create directory ‘atomwfn’: File exists".

I can only suggest removing "atomwfn" and "wfntmp" subfolders from current folder if they exist, and move "atomwfn" in "examples" to current folder, and retry and check what happens.

astvl

Member

Registered: 2020-07-03

Posts: 5

Re: deformation density analysis

Yes, i did as you suggested and i got following error. but i could not get result
Thank you
with regards
S. Thangavel

Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2024-May-17
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED IN MAIN TEXT*** if Multiwfn is used 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: 6 Current date: 2024-05-28 Time: 21:45:36 )

Warning: You should set OMP_STACKSIZE environment variable as mentioned in Section 2.1.2 of Multiwfn manual!

Please wait...

Total energy: -1893.423557229440 Hartree, Virial ratio: 2.00336470
Total/Alpha/Beta electrons: 182.0000 91.0000 91.0000
Number of orbital: 91, Atoms: 36, GTFs: 962
This is restricted closed-shell single-determinant wavefunction

Loaded ac.wfx successfully!

Formula: H13 C16 N1 O4 Cl2 Total atoms: 36
Molecule weight: 354.18520 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
26 Structure and geometry related analyses
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
4
-10 Return to main menu
-2 Obtain deformation property
-1 Obtain promolecule property
0 Set custom operation
----------- Available real space functions -----------
1 Electron density (rho) 2 Gradient norm of rho 3 Laplacian of rho
4 Value of orbital wavefunction 44 Orbital probability density
5 Electron spin density
6 Hamiltonian kinetic energy density K(r)
7 Lagrangian kinetic energy density G(r)
8 Electrostatic potential from nuclear charges
9 Electron Localization Function (ELF)
10 Localized orbital locator (LOL)
11 Local information entropy
12 Total electrostatic potential (ESP)
13 Reduced density gradient (RDG) 14 RDG with promolecular approximation
15 Sign(lambda2)*rho 16 Sign(lambda2)*rho with promolecular approximation
17 Correlation hole for alpha, ref. point: 0.00000 0.00000 0.00000
18 Average local ionization energy (ALIE)
19 Source function, mode: 1, ref. point: 0.00000 0.00000 0.00000
20 Electron delocal. range func. EDR(r;d) 21 Orbital overlap dist. func. D(r)
22 Delta-g (promolecular approximation) 23 Delta-g (Hirshfeld partition)
24 Interaction region indicator (IRI) 25 van der Waals potential (probe=C )
100 User-defined function (iuserfunc= 0), see Section 2.7 of manual
-2
Running: mkdir wfntmp
All atom .wfn files needed have already presented in "atomwfn" folder, we will not calculate them
mkdir: cannot create directory ‘atomwfn’: File exists
Deleting wfntmp/*.gjf

forrtl: No such file or directory
forrtl: severe (29): file not found, unit 10, file /home/thangavel/Desktop/Multiwfn_3.8_dev_bin_Linux/wfntmp/Cl.wfn
Image PC Routine Line Source
Multiwfn 00000000020DAC4B Unknown Unknown Unknown
Multiwfn 00000000020F9440 Unknown Unknown Unknown
Multiwfn 000000000072B57C Unknown Unknown Unknown
Multiwfn 000000000055F970 Unknown Unknown Unknown
Multiwfn 000000000087E8D2 Unknown Unknown Unknown
Multiwfn 000000000085AE6F Unknown Unknown Unknown
Multiwfn 0000000000431822 Unknown Unknown Unknown
libc-2.31.so 00007FCFD2BDB083 __libc_start_main Unknown Unknown

astvl

Member

Registered: 2020-07-03

Posts: 5

Re: deformation density analysis

But Windows version is working fine

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,763

Website

Re: deformation density analysis

I updated Multiwfn 3.8(dev) today, now it works normally under Ubuntu.

astvl

Member

Registered: 2020-07-03

Posts: 5

Re: deformation density analysis

Thank you very much Tian Lu, and we don't have Gaussian for making atomic wfn. we are using Orca for our study. if we have option to create atomic wfn using orca that will be very helpful for our study. (we dont have that much(Gaussian) financial support for you research)
with regards
S. Thangavel

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,763

Website

Re: deformation density analysis

ORCA is also able to produce atomic .wfn files, though you need to manually sphericalize the atomic wavefunction as described in Section 3.7.4 of Multiwfn manual.

astvl

Member

Registered: 2020-07-03

Posts: 5

Re: deformation density analysis

Thank you Tian Lu