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zorkzou / Molden2AIM

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
MIT License
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Got "Normalization check failed." when generate a *.wfn from a molden file of ORCA #5

Closed NKUCodingCat closed 6 years ago

NKUCodingCat commented 6 years ago

As title said, when I use Molden2AIM to format the molden file from ORCA, it generate a *wfn file and asked if I want to check the WFN file. And I got 

Reading basis functions...
Computing the overlap matrix...
Computing the integrated number of electrons...

Sum of MO Occupancies                       =      80.0000000000
Analytically integrated number of electrons =      71.2593433275 
Difference                                  =       8.7406566725
Difference per atom                         =       0.5827104448

 ### Warning! Normalization check failed.

I tried several molden file and ALL of them leads to same result. Does it mean that something goes wrong when I run ORCA? I cannot find any error from ORCA output

CAA97BD3.zip CBABAC20.zip

Here are some sample of the molden file and ORCA input/output

zorkzou commented 6 years ago

Dear Dr. JingTao,

For the molden file generated by orca, you have to insert a special line with the text "[Program] Orca" into it. Alternatively, you may set up "program=1" in m2a.ini.

Best regards, Wenli

On Tue, Mar 27, 2018 at 4:29 PM, JingTao Chen notifications@github.com wrote:

As title said, when I use Molden2AIM to format the molden file from ORCA, it generate a *wfn file and asked if I want to check the WFN file. And I got

Reading basis functions... Computing the overlap matrix... Computing the integrated number of electrons...

Sum of MO Occupancies = 80.0000000000 Analytically integrated number of electrons = 71.2593433275 Difference = 8.7406566725 <(740)%20656-6725> Difference per atom = 0.5827104448

Warning! Normalization check failed.

I tried several molden file and ALL of them leads to same result. Does it mean that something goes wrong when I run ORCA? I cannot find any error from ORCA output

CAA97BD3.zip https://github.com/zorkzou/Molden2AIM/files/1851040/CAA97BD3.zip CBABAC20.zip https://github.com/zorkzou/Molden2AIM/files/1851041/CBABAC20.zip

Here are some sample of the molden file and ORCA input/output

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NKUCodingCat commented 6 years ago

Solved