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  • Quantum chemistry with Python — PySCF
    Easy to read and write, for quick development with fewer mistakes
  • How to use PySCF — PySCF
    How to use PySCF # This page provides an introduction to the generic organization of PySCF and typical workflows Modules, classes, and the kernel method # Similar to NumPy or SciPy, PySCF is a collection of modules, such as gto (for defining molecules with Gaussian type orbitals), scf (for self-consistent field calculations), or cc (for coupled-cluster calculations) Modules must be imported
  • About PySCF
    About PySCF # PySCF is a free and open-source quantum chemistry code distributed on GitHub and released under the Apache-2 0 license The development of PySCF began in 2014 Since then, it has grown from being a single-group code to one relied on daily by over 100 research teams in academia and industry across the world
  • How to install PySCF
    Finally, to allow Python to find the pyscf package, add the top-level pyscf directory (not the pyscf pyscf subdirectory) to PYTHONPATH For example, if pyscf is installed in opt, you should update PYTHONPATH with something like,
  • pyscf package — PySCF
    pyscf tools dump_mat module dump_mo() dump_rec() dump_tri() pyscf tools fcidump module from_chkfile() from_integrals() from_mcscf() from_mo() from_scf() read() scf_from_fcidump() to_scf() write_eri() write_hcore() write_head() pyscf tools finite_diff module GradScanner Gradients Gradients as_scanner() Gradients displacement Gradients kernel
  • References — PySCF
    Attila Szabo and Neil S Ostlund Modern quantum chemistry: introduction to advanced electronic structure theory Courier Corporation, 2012 [3]
  • pyscf — PySCF
    In this case, it is likely all modules are # managed by pip conda or their virtual environments It is safe to search # namespace plugins according to the old style of PEP 420 __path__ = __import__('pkgutil') extend_path(__path__, __name__) else: # We need a better way to load plugins if pyscf is imported by the # environment variable PYTHONPATH





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