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#1 2018-08-15 15:56:47

icamps
Member
Registered: 2018-05-17
Posts: 7

<< SIESTA to Multiwfn >>

Hello,

I was wondering if there is any tool that can convert the wavefunction file obtained from SIESTA to a format recognized by Multiwfn.

SIESTA is specialized in performing efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids (https://departments.icmab.es/leem/siesta/).

Regards,

Camps

Last edited by icamps (2018-08-15 15:57:09)

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#2 2018-08-16 03:20:19

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 109
Website

Re: << SIESTA to Multiwfn >>

Dear Camps,

Unfortunately, this cannot be easily realized. AFAIK, Siesta employs numerical basis set, however, to carry out wavefunction analysis in Multiwfn, the wavefunction must be represented by Gaussian type functions (GTFs).

Best regards,

Tian

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#3 2018-08-16 12:21:19

icamps
Member
Registered: 2018-05-17
Posts: 7

Re: << SIESTA to Multiwfn >>

I got it!

Thanks you.

Regards,

Camps

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#4 2018-08-23 11:19:16

icamps
Member
Registered: 2018-05-17
Posts: 7

Re: << SIESTA to Multiwfn >>

sobereva wrote:

Dear Camps,

Unfortunately, this cannot be easily realized. AFAIK, Siesta employs numerical basis set, however, to carry out wavefunction analysis in Multiwfn, the wavefunction must be represented by Gaussian type functions (GTFs).

Best regards,

Tian

Dear Tian,

I was thinking about it.

Multiwfn calculate the electron density from the system wavefuncion using Gaussian type functions, ok, I understand the problem here with SIESTA. But if the electron density is already calculated, Multiwfn could read the file and make the analysis?

Regards,

Camps

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#5 2018-08-24 07:57:12

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 109
Website

Re: << SIESTA to Multiwfn >>

Dear Camps,

I am familiar with SIESTA, if cube file of electron density could be exported by SIESTA, then you can load the cube file into Multiwfn and carry out some kinds of analysis about electron density (e.g. plotting plane map, basin analysis based on electron density ...)

Best regards,

Tian

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