Multiwfn forum

Samuel_GP

Member

Registered: 2020-01-19

Posts: 1

WAVECAR output from VASP

Hi all Multiwfn's users.

Can Multiwfn analyse wavefunction got from VASP?

Thank so much in advance

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: WAVECAR output from VASP

Unfortunately, currently Multiwfn is not able to perform wavefunction analysis based on first principle code. I intend to develope a code specific for wavefunction analysis for periodic systems, and it will support wavefunction generated by e.g. VASP and Quantum Espresso.

Note that some functions in Multiwfn are independent of wavefunction but only require geometry information, such as Hirshfeld surface analysis, IGM analysis, promolecular version of NCI analysis, EEM charge calculation and so on, for these calculations you can use a structure file (e.g. pdb, xyz, mol2) containing geometry optimized by first principle programs as input file.

przemdera

Member

Registered: 2022-03-25

Posts: 1

Re: WAVECAR output from VASP

I wonder if there has been any new developments in this area since the last post? I am performing Hishfeld atom refinement analysis for inorganic systems with Olex2 software, which uses Orca wavefunction optimization on molecular clusters to optimize non-spherical x-ray atomic form factors used in crystallographic calculations. There is a ton of first principles work on similar systems using VASP and I would love to use wavefunctions generated by VASP instead, but Olex2 currently accepts wavefunction input only in Orca .wfn format. Is there a way to covert VASP wavefunction files to Orca .wfn in Multiwfn?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: WAVECAR output from VASP

I wonder if there has been any new developments in this area since the last post? I am performing Hishfeld atom refinement analysis for inorganic systems with Olex2 software, which uses Orca wavefunction optimization on molecular clusters to optimize non-spherical x-ray atomic form factors used in crystallographic calculations. There is a ton of first principles work on similar systems using VASP and I would love to use wavefunctions generated by VASP instead, but Olex2 currently accepts wavefunction input only in Orca .wfn format. Is there a way to covert VASP wavefunction files to Orca .wfn in Multiwfn?

In principle it is impossible to convert VASP wavefunction to .wfn format, because VASP employs plane-wave basis, while .wfn record wavefunction in terms of atom-center Gaussian type functions.

If you perform your periodic calculation using CP2K, then Multiwfn is able to convert the .molden file produced by CP2K to .wfn format.