Cube file with electron densities

More
1 month 1 week ago #691 by philip
Hi

I'm interested in obtaining the electron density on a grid, similar to a cube file from gaussian, which is also implemented in a range of other ab initio programs such as dalton or psi4.

I have looked in the manual and there is no mention of this, so I assume it is not implemented. How difficult would it be to implement this, if I was to do it myself?

Please Log in or Create an account to join the conversation.

More
1 month 1 week ago #692 by kallay
The densities are written to files DENSITY and DENSITY.SCF if keyword grdens is set, please see the description of grdens in the manual. If you are interested in an other format, you should hack the last lines of subroutine calcdens in dft.f.

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

Time to create page: 0.019 seconds
Powered by Kunena Forum