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Author Topic: Problems of the Normalization of the frontier wave functions of MPSH analysis  (Read 2660 times)

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Offline ATK-user-zuox

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Problems of the Normalization of the frontier wave functions of MPSH analysis
« 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.
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Offline Jess Wellendorff

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Re: Problems of the Normalization of the frontier wave functions of MPSH analysis
« Reply #1 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
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