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Anton Cherkasov
ach@iomc.ras.ru

I think the best answer to your question will be the quotation from the .wfx format specification:

«AIM Extended Wavefunction Files (.wfx files) are newer versions of AIM Traditional Wavefunction Files (.wfn files). The original purpose of .wfx files (relative to .wfn files) was to present essentially the same data as in .wfn files, but in a cleaner way that allows easy, free-format reading and writing of wavefunction data of unlimited size, range and precision and that allows for the possible addition of more kinds of data in a non-disruptive way.

Data in a .wfx file consists of sections of similar data, the sections being marked using descriptive opening and closing tags, similar to XML (a .wfx file is technically NOT a "well formed" XML file, however)».

The important thing is that a .wfx file include additional core density function data for the ECP-modeled core electrons.

Examples of .wfx files you can find here:
http://aim.tkgristmill.com/wfxfiles/ch2brcl_b3lyp_lanl2dz_combinededfs.wfx
http://aim.tkgristmill.com/wfxfiles/ch2brcl_b3lyp_lanl2dz_separateedfs.wfx

Full version of the specification is available here:
http://aim.tkgristmill.com/wfxformat.html

On Mon Oct 11 '10 7:16am, Alex Granovsky wrote
----------------------------------------------
>Hi,

>what is the format of this file?
>What are the differences comparing with the old-style wfn files?

>regards,
>Alex Granovsky

[ This message was edited on Thu Oct 14 '10 at 0:45am by the author ]