Tags give the ability to mark specific points in history as being important
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v1.1
4773dff0 · ·PySCF v1.1 release New Features -------- * TDDFT * DFT gradients * TDDFT gradients * CCSD gradients * CCSD(T) and CCSD(T) gradients * HF Hessian * DFT Hessian * DFT NMR * DMRG-NEVPT2 * Pipek-Mezey localization * DF-CASSCF * State-specific CASSCF for excited states * COSMO interface * QM/MM interface * General XC functional evaluator (using Libxc or Xcfun) * General JK contraction function * General basis value evaluator Next version v1.2 ----------------- * Extended system with periodic boundary condition Schedule for v1.2 ----------------- v1.2 alpha Aug 2016 v1.2 beta Nov 2016 (freeze)
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v1.0
d57bc241 · ·PySCF v1.0 release! Features -------- * Hartree-Fock (up to ~3000 basis) - Non-relativistic restricted open-shell, unrestricted HF - scalar relativistic HF - 2-component relativistic HF - 4-component relativistic Dirac-Hartree-Fock - density fitting HF (up to ~5000 basis) - Second order SCF * DFT (up to ~3000 basis) - Non-relativistic restricted, restricted open-shell, unrestricted Kohn-Sham - scalar relativistic DFT - density fitting DFT (up to ~5000 basis) * General CASCI/CASSCF solver (up to ~2500 basis) - State-average CASCI/CASSCF - Multiple roots CASCI - Support DMRG as plugin CI solver to do DMRG-CASSCF - Support FCIQMC as plugin CI solver to do FCIQMC-CASSCF - UHF-based UCASSCF * MP2 (up to ~200 occupied, ~1000 virtual orbitals) - RHF-based MP2 - RI-MP2 * CCSD (up to ~100 occupied, ~800 virtual orbitals) - canonical CCSD - canonical CCSD lambda solver - CCSD 1-particle density matrix, 2-particle density matrix - CCSD gradients * Full CI - Direct-CI solver for spin degenerated Hamiltonian - Direct-CI solver for spin non-degenerated Hamiltonian - 1, and 2-particle transition density matrices - 1, 2, 3, and 4-particle density matrices * Gradients - non-relativistic RHF gradients - 4-component DHF gradients * NMR - non-relativistic RHF NMR shielding - 4-component DHF NMR shielding * MRPT - Strongly contracted NEVPT2 * AO integrals - Interface to call Libcint library - 41 types of 1-electron real-GTO integrals - 29 types of 1-electron spinor-GTO integrals - 9 types of 2-electron real-GTO integrals - 33 types of 2-electron spinor-GTO integrals - 4 types of 3-center 2-electron real-GTO integrals - 6 types of 3-center 2-electron spinor-GTO integrals * MO integrals - 2-electron integral transformation for any integrals provided by Libcint library - Support for 4-index integral transformation with 4 different orbitals * Localizer - Boys - Edmiston - Meta-Lowdin - Natural atomic orbital (NAO) - Intrinsic atomic orbital (IAO) * D2h symmetry and linear molecule symmetry - Molecule symmetry detection - Symmetry adapted basis - Label orbital symmetry on the fly - Change symmetry information on the fly * Tools - fcidump - molden - cubegen Next version v1.1 ----------------- * ECP * EOM-EE-CCSD * CCSD(T) * CCSD gradient * Perodic HF * SOSCF * optimized integral transformation for memory efficiency * COSMO interface Schedule for v1.1 ----------------- v1.1 alpha-1 Oct 2015 v1.1 alpha-2 ? 2016 (No new features beyond this) v1.1 beta Mar 2016 -
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