UT theoretical chemistry code forum

Dear Ray and Professor Henkelman,

I think you use the trilinear interpolation method. So I will use this method for my electron density calculation.

Also, please let me know when you have updated the code for printing the electron density.

Thank you very much!

Fangyong

Dear Ray and Professor Henkelman,

How do you obtain the charge density at the bond critical point using interpolation? What is the equation for the interpolation?

It will be better if you can add line for printing the electron density, however, if you can tell me the equation for interpolation ...

Dear Ray (wc5879),

Regards the most up to date source code and your comment:

"Now the charge density is written correctly.
To obtain the most up to date source code, use
svn co http://theory.cm.utexas.edu/svn/bader"

I downloaded it and compile it, and used the code to calculate bond critical ...

Dear Ray (wc5879),

Regards the most up to date source code and your comment:

"Now the charge density is written correctly.
To obtain the most up to date source code, use
svn co http://theory.cm.utexas.edu/svn/bader"

I downloaded it and compile it, and used the code to calculate bond critical ...

Dear wc5879,

How do I check out the latest version through svn? Also, does the latest version contain the execution file, or source code, or both?

Thank you very much!

Fangyong

Dear Professor Henkelman,

Thanks for the reply! Please let me know when the code for printing the electron density at the bond critical point is ready. (Bader's definition of bonding really gives one of the best representations of chemical bonds, considering the ambiguity of defining a bond in ...

Dear Professor Henkelman,

The bond critical point is not located at the grid point, so I cannot get its electron density from the cube file.

Could you please help me to find the electron density at the bond critical point? Thanks!

Fangyong

I think we should just use the density cube file to obtain the electron density on the bond critical point, since we have already found the bond critical point.

Thanks!

Fangyong

Dear all,

Previously people had asked about printing electron density at the bond critical point, and I am asking the same question:

is it possible to print the electron density at the bond critical point?

Below is a water molecule density cube file information from cp2k:
320 0.094486 0.000000 ...