PySCF v1.0 release!
Features
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* 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
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* 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