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fopBO

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源码售价： 5 个金币积分规则积分充值

资源说明：A bond order indicator for big systems.

This programs obtains the fopBO (first order perturbation theory bond order) for a given molecule.
It reads the output of a default NBO run, so the NBO program by Weinhold et al. 
(http://www.chem.wisc.edu/~nbo5/) is needed.

If you use this for your work, please cite:

Mera-Adasme, R. Mendizabal, F., Olea-Azar, C., Miranda-Rojas, S., Fuentalaba, P., "A Computationally 
Efficient and Reliable Bond Order Measure", 

Needs: Python 2.6.x, numpy (tested with version 1.4.1), NBO 5

How to use:

In Linux/UNIX imply type (assuming the file fopBO.py is in your path):

fopBO.py filename atom1 atom2 spinmode verbosity

where:

Filename is an NBO output file. An outout from a default run of NBO (i.e. without any options in the file.47) is enough.

Atom1 and atoms2 are the numbers for the atoms whose interaction is to be evaluated in the NBO file.47 input file.

Spinmode is either "rhf" for closed-shell calculations and "uhf", for open-shell calculations. 

Verbosity: The verbosity level in the output. Can be 0, 1, 2 or 3 (default 0).


Currently the script can manage up to 110 atoms.

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