Multiwfn forum

NickD

Member

Registered: 2019-01-24

Posts: 16

Pt bare cluster- multiwfn 3.6 reads the file and hangs

Hello

I am reading a Pt.gms file and

Input file path, for example E:\Lovelive_sunshine!!\You_Watanabe.wfn
(Supported: .wfn/.wfx/.fch/.molden/.31/.chg/.pdb/.xyz/.mol/.cub/.grd, etc.)
Hint: Press 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.

Selected file: \\vmware-host\Shared Folders\Downloads\gamess\Pt.gms
Please wait...
Loading various information of the wavefunction
Loading basis set definition...
Loading orbitals...

I am sending the Pt.gms file by email. Part of the input file is shown below

INPUT CARD>!   File created by the GAMESS Input Deck Generator Plugin for Avogadro         
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY  COORD=unique UNITS=ANGS                     
INPUT CARD> AIMPAC=.TRUE.  ISPHER=1  DFTTYP=PBE0 MAXIT=200                                 
INPUT CARD> PP=READ   $END                                                                 
INPUT CARD> $SYSTEM                                                                       
INPUT CARD>   MWORDS=500 parall=.t. MEMDDI= 7000  $END                                     
INPUT CARD> $GUESS GUESS=HUCKEL $END                                                       
INPUT CARD> $SCF DIRSCF=.TRUE.  damp=.t. MAXVT=200                                         
INPUT CARD>  SHIFT=.T. DIIS=.TRUE. DMPCUT=0.5 FDIFF=.FALSE.                               
INPUT CARD>   $END                                                                         
INPUT CARD> $DFT NRAD=96  NLEB=770 $END

I have used NLEB=770 in order to obtain convergence (higher number than default).

Thank you,

Nick

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Pt bare cluster- multiwfn 3.6 reads the file and hangs

Dear Nick,

I didn't find problem while reading this file using the latest version of Multiwfn (the one updated on 2019-Feb-14). The printed information during loading is attached below

Multiwfn -- A Multifunctional Wavefunction Analyzer (64bit)
Version 3.6(dev), release date: 2019-Feb-14
Project leader: 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)
Multiwfn official website: http://www.shanxitv.org/multiwfn
Multiwfn English forum: http://www.shanxitv.org/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( The number of threads:  4   Current date: 2019-02-15   Time: 06:42:52 )

Input file path, for example E:\iDOLM@STER\Makoto_Kikuchi.wfn
(Supported: .wfn/.wfx/.fch/.molden/.31/.chg/.pdb/.xyz/.mol/.cub/.grd, 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\Pt.gms
Please wait...
Loading various information of the wavefunction
Loading basis set definition...
Loading orbitals...
Converting basis function information to GTF information...
Generating density matrix...
Generating overlap matrix...

Total/Alpha/Beta electrons:    486.0000    243.0000    243.0000
Net charge:     0.00000      Expected multiplicity:    1
Atoms:     27,  Basis functions:    675,  GTFs:   1377
...

Tian

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Pt bare cluster- multiwfn 3.6 reads the file and hangs

Dear Nick,

I didn't find problem while reading this file using the latest version of Multiwfn (the one updated on 2019-Feb-14). The printed information during loading is attached below

Multiwfn -- A Multifunctional Wavefunction Analyzer (64bit)
Version 3.6(dev), release date: 2019-Feb-14
Project leader: 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)
Multiwfn official website: http://www.shanxitv.org/multiwfn
Multiwfn English forum: http://www.shanxitv.org/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( The number of threads:  4   Current date: 2019-02-15   Time: 06:42:52 )

Input file path, for example E:\iDOLM@STER\Makoto_Kikuchi.wfn
(Supported: .wfn/.wfx/.fch/.molden/.31/.chg/.pdb/.xyz/.mol/.cub/.grd, 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\Pt.gms
Please wait...
Loading various information of the wavefunction
Loading basis set definition...
Loading orbitals...
Converting basis function information to GTF information...
Generating density matrix...
Generating overlap matrix...

Total/Alpha/Beta electrons:    486.0000    243.0000    243.0000
Net charge:     0.00000      Expected multiplicity:    1
Atoms:     27,  Basis functions:    675,  GTFs:   1377
...

Tian

NickD

Member

Registered: 2019-01-24

Posts: 16

Re: Pt bare cluster- multiwfn 3.6 reads the file and hangs

Hello

Please ignore this one. I had to reinstall version 3.6 somehow it became corrupted.

Thank you,

Nick