Crash while converting molden into .47

Kerelsso · 2024-07-09 08:30:28

Hello everyone.

First post here. I've been trying to avoid installing NBO in my cluster, and in order to do that, I'm trying my best to get a .47 file with ORCA and Multifwn. For what I understood reading the manual, it should be possible to convert a .gbw into .molden, and then run Multifwn with that .molden to get my .47.

However, every instance I've tried doesn't end well. I've tried with all the .gbw that I made: wB97X-D4 def2-SVP Def2/J, wB97X-D4 def2-TZVP Def2/J and similar inputs but including SARC-ZORA-TZVP. I've also changed the atomic index for platinum when the programm asked me to do it.

Every instance ends the same way: first, I get the following "Error: This function only works when all basis functions are Cartesian type!". Then, I close the program, change "IloadasCart = 1", and repeat the proccess. Multifwn crashes when I try to export the file.

Is there anyway to circumvent this?

Thanks in advance.

sobereva · 2024-07-10 02:10:42

The Multiwfn version you used is too old. If you use latest version, you will see much richer prompt.
Briefly speaking, for ORCA user, it is best to use a basis set without angular moment >=f. Note that most NBO analyses are quite insensitive to basis set, high angular moment basis functions are generally not needed.

Kerelsso · 2024-07-10 08:12:44

Thanks for your answer. I've downloaded the latest version 3.8 and tried again, but I keep getting the same results: the program crashes when I try to export my .molden to .47.

This also happens using def2-SVP basis.

sobereva · 2024-07-11 01:38:23

Note that def2-SVP contains f basis functions for Pt, while def2-SV(P) doesn't. If def2-SV(P) also doesn't work, you can send me your ORCA input file and molden file to my E-mail, I will check.

Kerelsso · 2024-07-12 08:38:02

I'm sorry for the delay. I performed a singlepoint of my molecule on ORCA with def2-SV(P), converted .gbw into .molden, change Pt number of electrons to 18 (for the ECP) and tried to export it to .47 with Multifwn. The results have been the same, but this time the program crashes wheteher I set "iloadasCart" to 0 or 1. It also crashes when I tried to export it to .wfx, or if I export it to .fchk and then try to use that .fchk to export it to .47.

I'll send you my input to your e-mail. I'm very sorry for the incoveniences.

sobereva · 2024-07-12 09:45:49

Kerelsso wrote:

I'm sorry for the delay. I performed a singlepoint of my molecule on ORCA with def2-SV(P), converted .gbw into .molden, change Pt number of electrons to 18 (for the ECP) and tried to export it to .47 with Multifwn. The results have been the same, but this time the program crashes wheteher I set "iloadasCart" to 0 or 1. It also crashes when I tried to export it to .wfx, or if I export it to .fchk and then try to use that .fchk to export it to .47.
I'll send you my input to your e-mail. I'm very sorry for the incoveniences.

It seems that the Multiwfn version you used is too old. I can normally convert your .molden file to .47 via latest version of Multiwfn (updated on 2024-Jul-12), see below output:

 Multiwfn -- A Multifunctional Wavefunction Analyzer
 Version 3.8(dev), update date: 2024-Jul-12
 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: http://sobereva.com/multiwfn
 Multiwfn English forum: http://sobereva.com/wfnbbs
 Multiwfn Chinese forum: http://bbs.keinsci.com/wfn

 ( Number of parallel threads:  24  Current date: 2024-07-12  Time: 17:35:08 )
 OpenMP stacksize for each thread:     953.67 MB

 Input file path, for example E:\Sakurako-san_no_Ashimoto_ni_wa_Shitai_ga_Umatteiru\Sakurako.wfn
 (.mwfn/wfn/wfx/fch/molden/pdb/xyz/mol2/cif/cub... see Section 2.5 of manual)
 Hint: Pressing ENTER button directly can select file in a GUI window. To reload the 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\sober\Desktop\sp_bw_BPt_benz_H2act_HH.molden.input
 Please wait...
 Loading various information of the wavefunction
 This file is recognized to be generated by ORCA because there is "orca" word in title line. Special treatments are applied...
 Loading basis set definition...
 All D basis functions are spherical harmonic type
 Loading orbitals...
 The actual number of orbitals read:       985
 Converting basis function information to GTF information...
 Back converting basis function information from Cartesian to spherical type...
 Generating density matrix...
 Generating overlap matrix...

 Total/Alpha/Beta electrons:    496.0000    248.0000    248.0000
 Net charge:     0.00000      Expected multiplicity:    1
 Atoms:    117,  Basis functions:    985,  GTFs:   1803
 This is a restricted single-determinant wavefunction
 Orbitals from 1 to   248 are occupied
 Loading electron density functions (EDF) information from built-in EDF library
 (The library is available at https://github.com/zorkzou/Molden2AIM)
 Pt(   20)      Core electrons: 60     EDF primitive GTFs: 36
 The number of total inner-core electrons:    60
 The number of total EDF primitive GTFs:    36
 Loading EDF library finished!

 Loaded C:\Users\sober\Desktop\sp_bw_BPt_benz_H2act_HH.molden.input successfully!

 Formula: H56 B1 C42 F15 P2 Pt1      Total atoms:     117
 Molecule weight:      1113.71465 Da

 "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, PDOS, OPDOS, local DOS, COHP 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)
100

               ============ Other functions (Part 1) ============
 0 Return
 1 Draw scatter graph between two functions and generate their cube files
 2 Export various files (mwfn/pdb/xyz/wfn/wfx/molden/fch/47/mkl...) or generate input file of quantum chemistry programs
 3 Calculate molecular van der Waals volume
 4 Integrate a function in whole space
 5 Show overlap integral between alpha and beta orbitals
 6 Monitor SCF convergence process of Gaussian
 7 Auxiliary tools for CP2K (CP2Kmate)
 8 Generate Gaussian input file with initial guess from fragment wavefunctions
 9 Evaluate interatomic connectivity and atomic coordination number
 11 Calculate overlap and centroid distance between two orbitals
 12 Biorthogonalization between alpha and beta orbitals
 14 Calculate LOLIPOP (LOL Integrated Pi Over Plane)
 15 Calculate intermolecular orbital overlap
 17 Generate Fock/KS matrix based on orbital energies and coefficients
 18 Yoshizawa's electron transport route analysis
 19 Generate new wavefunction by combining fragment wavefunctions
 20 Calculate Hellmann-Feynman forces
 21 Calculate properties based on geometry information for specific atoms
 22 Detect pi orbitals, set occupation numbers and calculate pi composition
 23 Fit function distribution to atomic value
2
 0 Return
                 Export system to various formats of files:
 1 Output current structure to .pdb file
 2 Output current structure to .xyz file
 3 Output current structure and atomic charges to .chg file
 4 Output current wavefunction as .wfx file
 5 Output current wavefunction as .wfn file
 6 Output current wavefunction as Molden input file (.molden)
 7 Output current wavefunction as .fch file
 8 Output current wavefunction as .47 file
 9 Output current wavefunction as old Molekel input file (.mkl)
 31 Output current structure to .cml file
 32 Output current wavefunction as .mwfn file
 33 Output current structure and cell information as .cif file
 34 Output current structure and cell information as .gro file
              Generate input file of quantum chemistry codes:
 10 Gaussian
 11 GAMESS-US
 12 ORCA         13 NWChem       14 MOPAC
 15 PSI4         16 MRCC         17 CFOUR
 18 Molpro       19 Dalton       20 Molcas
 21 Q-Chem
 25 CP2K         26 Quantum ESPRESSO      27 VASP (POSCAR)
8
 Input path for exporting file, e.g. C:\ltwd.47
t.47
 Exporting, please wait...

 If writing Fock matrix to .47 file?
 0 Do not write
 1 Generate Fock matrix based on MO energies and coefficients via F=SCE(C^-1) and write it to .47 file
1
 Generating Fock/KS matrix based on orbital energies, expansion coefficients and overlap matrix...
 Fock/KS matrix has been successfully generated!
 Generating electric dipole moment integral matrix...

 Exporting .47 file finished!

I have tested, the .47 file exported in this way can be normally analyzed by GENNBO 7.0.

By the way, the version updated on 2024-Jul-12 fixed a bug, namely the contraction coefficients of pure type D shells in the .47 file exported by Multiwfn are all zero.

sobereva · 2024-07-12 10:29:31

Good news, now you can also use def2-SVP, see: http://sobereva.com/wfnbbs/viewtopic.php?id=1466

Kerelsso · 2024-07-30 10:03:26

Thank you for your answer, and sorry for not posting before. I've download the latest version and tried again, but the program still crashes. Now it doesn't even matter if I change "iloadascart" or not, once I try to export to .47, it crashes.

I've also tried to reduce of "nthreads" used, in case it could be a problem with the PC, but it keeps crashing anyway.

EDIT: I got it! I feel really ashamed, it turns out I wasn't writing any name for the .47 file to be exported, and so it kept crashing. Once I wrote a name, it has worked perfectly, and I am running NBO right now with it. Thank you so much!

Last edited by Kerelsso (2024-07-30 10:17:20)

sobereva · 2024-07-30 10:43:57

Kerelsso wrote:

Thank you for your answer, and sorry for not posting before. I've download the latest version and tried again, but the program still crashes. Now it doesn't even matter if I change "iloadascart" or not, once I try to export to .47, it crashes.
I've also tried to reduce of "nthreads" used, in case it could be a problem with the PC, but it keeps crashing anyway.
EDIT: I got it! I feel really ashamed, it turns out I wasn't writing any name for the .47 file to be exported, and so it kept crashing. Once I wrote a name, it has worked perfectly, and I am running NBO right now with it. Thank you so much!

I am glad to know Multiwfn now works for you.

Multiwfn forum

#1 2024-07-09 08:30:28

Crash while converting molden into .47

#2 2024-07-10 02:10:42

Re: Crash while converting molden into .47

#3 2024-07-10 08:12:44

Re: Crash while converting molden into .47

#4 2024-07-11 01:38:23

Re: Crash while converting molden into .47

#5 2024-07-12 08:38:02

Re: Crash while converting molden into .47

#6 2024-07-12 09:45:49

Re: Crash while converting molden into .47

#7 2024-07-12 10:29:31

Re: Crash while converting molden into .47

#8 2024-07-30 10:03:26

Re: Crash while converting molden into .47

#9 2024-07-30 10:43:57

Re: Crash while converting molden into .47

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