01-09-2023
A Python program for extracting atomic orbitals (AOs) of a Gaussian basis set from PySCF program package (https://github.com/pyscf/pyscf). Extracted AOs are decomposed into Cartesian components and stored in internal format as polynomial times Gaussian functions in Cartesian coordinates.
The input of the program is a molecular geometry and any basis set in NWChem format.
The output is a numpy array of nbas rows and 9 columns containing parameters
l,m,n,a,c,iatm,A of GTO functions centered on the molecular geometry,
of the following Cartesian form:
c (x-A_x)^l (y-A_y)^m (z-A_z)^n exp(-a|r-A|^2)
The unit used in the internal format is Bohr (for compatibility with PySCF internal format).
numpy, scipy, pyscf, pymp-pypi
Install requirements:
make install
Test suite:
make test
Get help:
make help
Run main functionality:
make extract_ao
Run applications:
make condition make get_mo_coeff
- Provides coefficients for transforming Cartesian primitive functions back to the original PySCF basis functions (possibly spherical and/or contracted). This can be useful for expressing the molecular orbital (MO) coefficients computed on the PySCF basis to the internal basis, as in get_mo_coeff.py.
- Uses the internal basis format for computing custom analytical molecular integrals. As a simple example, the two-center one-electron overlap integral is implemented for the basis set in internal format. The overlap matrix may be used to compute the condition number of the basis in condition.py. A (slow) implementation of the four-center overlap integral is used in ovlp_4c.py.
- Add new molecules in "system" directory. Required data format: XYZ
- Add new user-defined atomic orbital basis sets in "basis" directory. Required data format: NWChem Required file extension: .dat
Ioanna-Maria Lygatsika <[email protected]>