nodejs>> gimic>> 返回
项目作者： qmcurrents

项目描述 ：
Gauge-including magnetically induced currents.
高级语言： Python
项目地址: git://github.com/qmcurrents/gimic.git
创建时间： 2016-12-22T14:40:28Z
项目社区：https://github.com/qmcurrents/gimic
开源协议：GNU General Public License v2.0
下载


DOI
test status

GIMIC: gauge-including magnetically induced currents

Documentation: https://gimic.readthedocs.io

About GIMIC

The GIMIC program calculates magnetically induced currents in molecules. You
need to provide this program with a density matrix in atomic-orbital (AO) basis
and three (effective) magnetically perturbed AO density matrices in the proper
format.

Currently ACES2, Turbomole, G09, QChem, FERMION++, and LSDalton can produce these
matrices.

Example

There is an annotated example input in the examples directory.

Citation

For a recommended code citation, please check the at the bottom-right of
https://zenodo.org/record/8180434 (on that page, search for “Cite as”).
Also the DOI badge on top of the README links to that page.

When using GIMIC please cite:

  • J. Juselius, D. Sundholm, J. Gauss, Calculation of Current Densities Using Gauge- Including Atomic Orbitals. J. Chem. Phys. 2004, 121, 3952-3963

  • H. Fliegl, S. Taubert, O. Lehtonen, D. Sundholm, The Gauge Including Magnetically Induced Current Method. Phys. Chem. Chem. Phys. 2011, 13, 20500-20518

Review:

  • D. Sundholm, H. Fliegl, R. J. Berger, Calculations of Magnetically Induced Current Densities: Theory and Applications. WIREs Comput. Mol. Sci. 2016, 6, 639-678

Open-shell calculations:

  • S. Taubert, D. Sundholm, J Juselius, Calculation of Spin-Current Densities Using Gauge-Including Atomic Orbitals. J. Chem. Phys. 2011, 134, 054123:1-12

ACID:

  • H. Fliegl, J. Jusélius, D. Sundholm, Gauge-Origin Independent Calculations of the Anisotropy of the Magnetically Induced Current Densities, J. Phys. Chem. A, 120, 2016, 5658-5664

When using the G09 interface:

  • M. Rauhalahti, S. Taubert, D. Sundholm, V. Liegeois, Calculations of current densities for neutral and doubly charged persubstituted benzenes using ective core potentials. Phys. Chem. Chem. Phys. 2017, 19, 7124-7131

When using the NumGrid libary:

NMR shielding constants based on the current density:

  • RK Jinger, H Fliegl, R Bast, M Dimitrova, S Lehtola, D Sundholm, Spatial contributions to nuclear magnetic shieldings, J. Phys. Chem. A, 125, 1778-1786

Magnetizability based on the current density:

  • S Lehtola, M Dimitrova, H Fliegl, D Sundholm, Benchmarking magnetizabilities with recent density functionals, J. Chem. Theo. Comp., 17, 1457-1468