An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials

Zou, Wenli; Cai, Ziyu; Wang, Jiankang; Xin, Kunyu

doi:10.1002/jcc.25214

“…Nevertheless, it is possible to obtain the valence density by subtracting the sum of core electron densities from a total density (computed or extracted from experimental data). Atomic core densities are available, as they are used in topological analysis of pseudopotential electron density …”

Section: Methodsmentioning

confidence: 99%

Iterative Atomic Charge Partitioning of Valence Electron Density

Vyboishchikov

¹

,

Voityuk

²

2019

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We propose an atomic charge partitioning scheme, iterative adjusted charge partitioning (I-ACP), belonging to the stockholder family and based on partitioning of the valence molecular electron density. The method uses a Slater-type weighting factor c A r 2n-2 exp(-α A r), where α A is a fixed parameter and c A is determined iteratively. The parameters α A were fitted for 17 main-group elements. The I-ACP scheme is shown to produce consistent, chemically meaningful atomic charges. Several stockholder-type chargepartitioning are compared. Extensive numerical tests demonstrate that in most cases, I-ACP surpasses most other methods by reproducing more accurately molecular dipole moments.

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“…This feature makes result of electron density analysis for the wavefunction using ECP very close to the that for full electron wavefunction. Although the EDF field is valuable and included in the .wfx format, we decide not to make our "mwfn" format explicitly support this feature, the reason is that there has been a well constructed and open-source EDF library, [23] which has been embedded into Multiwfn and can also be easily incorporated into other analysis codes. When Multiwfn loads a file containing wavefunction generated by a calculation employing ECP, Multiwfn will automatically extract proper EDF data from the library and assign them to the atoms using ECP.…”

Section: Example Filesmentioning

confidence: 99%

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

Tian¹,

Chen²

2020

Preprint

0

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Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.<br>

show abstract

“…This feature makes result of electron density analysis for the wavefunction using ECP very close to the that for full electron wavefunction. Although the EDF field is valuable and included in the .wfx format, we decide not to make our "mwfn" format explicitly support this feature, the reason is that there has been a well constructed and open-source EDF library, [24] which has been embedded into Multiwfn and can also be easily incorporated into other analysis codes. When Multiwfn loads a file containing wavefunction generated by a calculation employing ECP, Multiwfn will automatically extract proper EDF data from the library and assign them to the atoms using ECP.…”

Section: Example Filesmentioning

confidence: 99%

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

Tian¹,

Chen²

2020

Preprint

3

0

View full text Add to dashboard Cite

Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.<br>

show abstract

An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials

Cited by 14 publications

References 92 publications

Iterative Atomic Charge Partitioning of Valence Electron Density

Iterative Atomic Charge Partitioning of Valence Electron Density

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

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