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ref. update
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zorkzou committed Sep 6, 2018
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Expand Up @@ -23,7 +23,7 @@ Version 4.2.0 (01/29/2018).
<img src="https://raw.githubusercontent.com/zorkzou/Molden2AIM/master/m2a-loop.png" />

* After the *.47 file being generated, it can calculate the generalized Wiberg bond order indices (GWBO) in MO (see I. Mayer, C.P.L. 97, 270, 1983). In the case of closed-shell system, they are the Mayer bond orders (MBO) in MO.
* It saves AIM's WFX data file, which can be read by [AIMALL](http://aim.tkgristmill.com/), [Critic2](http://schooner.chem.dal.ca/wiki/Critic2), [DensToolKit](https://sites.google.com/site/jmsolanoalt/software/denstoolkit), [GPView](http://life-tp.com/gpview/), [Multiwfn](http://multiwfn.codeplex.com/), or [ORBKIT](https://orbkit.github.io/). An atomic EDF library (Z=3-120) has been included.
* It saves AIM's [WFX data file](http://aim.tkgristmill.com/wfxformat.html), which can be read by [AIMALL](http://aim.tkgristmill.com/), [Critic2](http://schooner.chem.dal.ca/wiki/Critic2), [DensToolKit](https://sites.google.com/site/jmsolanoalt/software/denstoolkit), [GPView](http://life-tp.com/gpview/), [Multiwfn](http://multiwfn.codeplex.com/), or [ORBKIT](https://orbkit.github.io/). An atomic EDF library (Z=3-120) has been included (see W. Zou, Z. Cai, J. Wang, K. Xin, An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials, J. Comput. Chem. 2018, 39, 1697-1706).

## Compilation

Expand Down Expand Up @@ -114,4 +114,4 @@ MOLDEN (or GAB) files generated by the the following programs are fully or partl

See [readme.html](https://zorkzou.github.io/Molden2AIM/readme.html) for details.

Examples of applications can be found in W. Zou, D. Nori-Shargh, and J. E. Boggs, On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction, [J. Phys. Chem. A, 2013, 117, 207-212](http://pubs.acs.org/doi/abs/10.1021/jp3104535).
Examples of applications can be found in W. Zou, D. Nori-Shargh, and J. E. Boggs, On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction, J. Phys. Chem. A, 2013, 117, 207-212.

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