How can a wfx file be created using q-chem 6?
multiwfn seems to be able to do it,
perhaps from the .fchk file?
Thanks John.
Yes Multiwfn can generate a wfx file from a fchk file. The reason I looked to q-chem is to ensure the information in the wfx file is correct for use in DDEC chargemol calculations.
I’ll have to find another way to generate the wfx files to ensure they are providing the correct info fo DDEC use.
Q-Chem can generate .wfn natively. Internet suggests this is similar to .wfx but I don’t know the difference.
wfx Files (AIM Extended Wavefunction Files):
These are a newer, more advanced version of the .wfn format, introduced to address the limitations of .wfn files.
They use a free-format structure, allowing for easier reading and writing of wavefunction data with unlimited size, range, and precision. This makes them more versatile and user-friendly.
Beyond the core data stored in .wfn files (e.g., first-order density matrices in an MO basis), .wfx files can include additional information, such as electron density function (EDF) data for effective core potentials (ECPs) to represent core electron distributions. This is particularly useful when core electrons are modeled rather than explicitly calculated.
The extensible design of .wfx files allows for the inclusion of new data types in a non-disruptive way, making them suitable for a broader range of applications, including post-SCF multi-determinant methods (e.g., MP2, CCSD), though they still primarily store one-electron properties for such cases.
In summary, .wfx files are an evolution of .wfn files, offering greater flexibility, precision, and the ability to handle more complex data, while .wfn files are simpler and more rigid, suited to basic wavefunction storage from earlier computational methods. For modern applications, .wfx is generally preferred due to its enhanced capabilities.