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#1 2019-05-17 15:48:10

sayan307
Member
Registered: 2019-01-14
Posts: 35

ORCA Molden file

Hi Tian.

Why Multiwfn is very specific about the title of the molden file created by ORCA...?  If I change the title "Molden file created by orca_2mkl for BaseName=orca"  to something else then it shows "Warning: The wavefunction loaded is problematic!" and the rest of the calculations are wrong.

This signifies that Multiwfn is strictly restricted to the correct title. Could you please clarify a little bit about this restriction and how the title is affecting the rest of the calculations...?

Thanks.


Kind regards,
Sayan

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#2 2019-05-17 16:20:04

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: ORCA Molden file

Dear Sayan,

The .molden file exported by orca_2mkl is non-standard, therefore Multiwfn have to apply some special treatments when loading it. When Multiwfn detected there is "orca" word in the title line, the file will be regarded as the one exported by orca_2mkl.

Best regards,

Tian

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#3 2019-05-17 17:20:26

sayan307
Member
Registered: 2019-01-14
Posts: 35

Re: ORCA Molden file

Hi Tian,

Thanks for your reply. Could you please let me know a little bit about the  "special treatments" which are applied to the .molden file...? Is it just a file formatting treatment or something related to electronic properties...?  Then it will be clear to me.

Regards,
Sayan

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#4 2019-05-17 18:10:27

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: ORCA Molden file

Dear Sayan,

First, in the .molden file yielded by orca_2mkl, the normalization factors of spherical harmonic GTFs are combined into contraction coefficients. Second, some orbital expansion coefficients of f and g shells are not normalized in general manner. These strange considerations are not in accordance with common convention of .molden file, therefore they must be fixed during loading.

Best,

Tian

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