Search found 2 matches

by jiachen
16 Oct 2014, 22:47
Forum: General discussions
Topic: visualization of charge density
Replies: 3
Views: 7544

Re: visualization of charge density

Hello, Thank you for telling me that. I did a quick test. It seems that the cube file can be made, but there is certainly something not right about the file produced. The obvious problem is that number of atoms are not correct in cube file, and I don't know if I can believe the density. Following is...
by jiachen
15 Oct 2014, 02:36
Forum: General discussions
Topic: visualization of charge density
Replies: 3
Views: 7544

visualization of charge density

Dear All,

I am new to Dalton, actually quantum chemistry code in general. I would like to ask, if there is an easy way to visualize charge density of a molecule, or single molecular orbital. According to the manual, DALTON.ORB is currently not supported. Appreciate your help!

Cheers
Jia