This project is read-only.

Visualizer issue

Hello, Can anyone help me with a problem? So when I press 0 to print and visualize all generated cp's, paths and surfaces, the whole visualizer/interface does not show up. A few controls at the b...

Id #10 | Release: None | Updated: Mar 19 at 8:16 AM by shiasi_san | Created: Mar 19 at 8:16 AM by shiasi_san

fault in finding BCPs

Dear Multiwfn developers I should say thank you for the very good utilities. But I have a problem in fining critical points between to nuclear in attached file. The code can not find the BCP bet...

Id #9 | Release: None | Updated: Jan 12 at 8:43 AM by ahmadubuntu | Created: Jan 12 at 8:43 AM by ahmadubuntu

Transition density

Hi, I'm Abbey from IISER-TVM. I'm new to multiwfn and want to know the details of a particular calculation. Actually, I have the crystal structure of a molecule and I want to calculate the dipole...

Id #8 | Release: None | Updated: Apr 18, 2016 at 7:52 AM by abbeyphilip | Created: Apr 18, 2016 at 7:52 AM by abbeyphilip

Energy density H(r)

I just like to know if plotting the hamiltonian of the electronic kinetic energy K(r) and multiplying by -1 gives me exactly the same result to the one I get when I change the userfunc to 11 as des...

Id #7 | Release: None | Updated: Mar 14, 2016 at 12:32 AM by Vytor | Created: Mar 14, 2016 at 12:32 AM by Vytor

Multiwfn for Mac OS

Path to Multiwfn_3.3.8: /Users/vasanthagowda/Multiwfn_3.3.8_bin_Mac/ Path to openmotif lib: /usr/local/Celler/openmotif/2.3.4/lib But Multiwfn is looking for the libXm.3.dylib file under /usr/Op...

Id #6 | Release: None | Updated: Mar 4, 2016 at 2:05 PM by VasanthaGowda | Created: Mar 4, 2016 at 2:05 PM by VasanthaGowda

Help to install Multiwfn

I downloaded and installed required library as well but following keep ups when I run the multiwfn ,script./Multiwfn: error while loading shared libraries: libiomp5.so: cannot open shared object fi...

Id #5 | Release: None | Updated: Feb 25, 2016 at 8:28 PM by IreshShamika | Created: Feb 25, 2016 at 8:28 PM by IreshShamika

error reading wfn files generated by orca

I have generated a wfn file using the orca_2aim utility of ORCA, but I cannot open it with multiwfn. I have attached the file. Any help with this issue will be greatly appreciated.

Id #4 | Release: None | Updated: Dec 17, 2015 at 12:26 PM by cplatas | Created: Dec 17, 2015 at 12:26 PM by cplatas

Issue with calculation of charge transfer

I was trying to calculate the degree of charge transfer using fine grid cub files but I am always getting an error. For Coarse grid it was fine but not for medium too. My molecule is really smal...

Id #3 | Release: None | Updated: Dec 15, 2015 at 2:01 PM by ayush123 | Created: Dec 15, 2015 at 2:01 PM by ayush123

best format fo graphic output

Dear MULTIWFNs I want to plot BCP and molecular graph but the quality of graphs and text (lables) are not good at the same time in a specific format. for example, when output format is pdf, texts ...

Id #2 | Release: None | Updated: Jul 3, 2015 at 3:16 PM by ahmadubuntu | Created: Jul 3, 2015 at 3:16 PM by ahmadubuntu

Different values of CT delta_r on different linux systems

Hi there, I recently downloaded both the windows and linux versions of Multiwfn as I'd like to calculate the CT delta_r metric for excited states. I succeeded in doing this both in windows and...

Id #1 | Release: None | Updated: Feb 3, 2015 at 2:45 PM by mwykes | Created: Feb 3, 2015 at 2:45 PM by mwykes

  • 1-10 of 10 Work Items
    • Previous
    • 1
    • Next
    • Showing
    • 10
    • Work Items