QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ATK-user-zuox on June 29, 2016, 11:35

Title: Problems of the Normalization of the frontier wave functions of MPSH analysis
Post by: ATK-user-zuox on June 29, 2016, 11:35

           Recently i  did  the MPSH and calculated the correspponding FMO of the eigenstate.Then i exported  the cube of the FMO.In my opinion ,if  i  want to compare the expansibility of two FMO ,we should square the absolute cube and normalize the squared  cube .So i pick the fourth option，but i can not figure out  if it is normalied? Here is export picture of the FMO.

Title: Re: Problems of the Normalization of the frontier wave functions of MPSH analysis
Post by: Jess Wellendorff on July 1, 2016, 09:38

It is not normalized. The Cube Exporter simply considers it a 3D grid with values that may be complex. You therefore have 4 options when exporting the grid as a cube:
- Real part
- Imaginary part
- Absoulte
- Absolute^2