8000 Release PySCF v2.9.0 release · pyscf/pyscf · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

PySCF v2.9.0 release

Latest
Compare
Choose a tag to compare
@github-actions github-actions released this 20 Apr 12:04
3ece29d
  • Added
    • Analytical PCM Hessian
    • Density fitting UCCSD
    • A general driver for finite difference gradients and hessian
  • Improved
    • Assign default auxiliary basis for def2-mtzvp and def2-mtzvpp
    • Better initial guess for smearing
    • libxc interface for passing omega in composite functionals
    • The tolerance in geometry when identifying point group symmetry
    • Adjust PBC GDF eigenvalue decomposition accuracy
    • Special treatment in PBC GDF for dimension=0 systems
    • The density matrices computation performance of fci_dhf_slow
  • Fixes
    • Dimension bug in spinor X2C code
    • C-PCM and SS(V)PE gradients
    • Complex density matrices for DFHF
    • Fixes COSMO-RS functionality
    • DF auxiliary basis assignment for ghost atoms
    • Lattice sum range issue for low-dimensional systems
    • The precision when dumping molecular geometry in fromfile/fromstring function
    • kpts_band in the rsdf method.
0