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FEATURES
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FEATURES
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* Hartree-Fock (up to ~5000 basis)
- Non-relativistic restricted open-shell, unrestricted HF
- Scalar relativistic HF
- 2-component relativistic HF
- 4-component relativistic Dirac-Hartree-Fock
- Density fitting HF
- Second order SCF
- General JK contraction function
- DIIS, EDIIS, ADIIS and second order solver
- SCF wavefunction stability analysis
- Generalized Hartree-Fock (GHF)
* DFT (up to ~5000 basis)
- Non-relativistic restricted, restricted open-shell, unrestricted Kohn-Sham
- Scalar relativistic DFT
- Density fitting DFT
- General XC functional evaluator (for Libxc or XcFun)
- General AO evaluator
* TDDFT
- TDHF (and density-fitting TDHF)
- TDDFT (and density-fitting TDDFT)
- TDHF gradients
- TDDFT gradients
* General CASCI/CASSCF solver (up to ~3000 basis)
- State-average CASCI/CASSCF
- State-specific CASCI/CASSCF for excited states
- 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
- Density-fitting CASSCF
- DMET-CAS and AVAS active space constructor
* MP2 (up to ~200 occupied, ~2000 virtual orbitals)
- Canonical MP2
- Density-fitting MP2
- MP2-F12
* CCSD (up to ~100 occupied, ~1500 virtual orbitals)
- canonical RCCSD, UCCSD
- canonical RCCSD, UCCSD lambda solver
- RCCSD and UCCSD 1-particle and 2-particle density matrices
- CCSD gradients
- EOM-IP/EA/EE-CCSD
- RCC2
- Density-fitting CCSD
* CCSD(T)
- Canonical RCCSD(T) and UCCSD(T)
- Canonical RCCSD(T) 1- and 2-particle density matrices
- Canonical RCCSD(T) gradients
* CI
- RCISD and UCISD
- RCISD and UCISD 1, 2-particle density matrices
- Selected-CI
- Selected-CI 1, 2-particle density matrices
* 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
- CI wavefunction overlap
* Gradients
- Non-relativistic RHF gradients
- 4-component DHF gradients
- Non-relativistic DFT gradients
- Non-relativistic CCSD gradients
- Non-relativistic TDHF and TDDFT gradients
* Hessian
- Non-relativistic RHF hessian
- Non-relativistic RKS hessian
* Properties
- Non-relativistic RHF, UHF, RKS, UKS NMR shielding
- 4-component DHF NMR shielding
- Non-relativistic RHF, UHF spin-spin coupling
- 4-component DHF spin-spin coupling
- Non-relativistic UHF, UKS hyperfine coupling
- 4-component DHF hyperfine coupling
- Non-relativistic UHF, UKS g-tensor
- 4-component DHF g-tensor
- Non-relativistic UHF zero-field splitting
- Molecular electrostatic potential (MEP)
* MRPT
- Strongly contracted NEVPT2
- DMRG-NEVPT2
- IC-MPS-PT2
* Extended systems with periodic boundary condition
- gamma point RHF, UHF, RKS, UKS
- gamma point TDDFT, MP2, CCSD
- PBC RHF, UHF, RKS, UKS with k-point sampling
- PBC RCCSD and UCCSD with k-point sampling
- PBC k-point EOM-IP/EA-CCSD
- PBC AO integrals
- PBC MO integral transformation
- PBC density fitting
- Smearing for mean-field calculation
- Low-dimensional (0D, 1D, 2D) PBC systems
- TDHF and TDDFT with k-point sampling
* AO integrals
- Interface to call Libcint library
- 1-electron real-GTO and spinor-GTO integrals
- 2-electron real-GTO and spinor-GTO integrals
- 3-center 1-electron real-GTO and spinor-GTO integrals
- 3-center 2-electron real-GTO and spinor-GTO integrals
- General basis value evaluator (for numeric integration)
- PBC 1-electron integrals
- PBC 2-electron integrals
- F12 integrals
* MO integrals
- 2-electron integral transformation for any integrals provided by
Libcint library
- Support for 4-index integral transformation with 4 different orbitals
- PBC 2-electron MO integrals
* Localizer
- Boys
- Edmiston
- Meta-Lowdin
- Natural atomic orbital (NAO)
- Intrinsic atomic orbital (IAO)
- Pipek-Mezey
* Geometry optimization
- RHF, RKS, RCCSD with pyberny geometry optimizer
* D2h symmetry and linear molecule symmetry
- Molecule symmetry detection
- Symmetry adapted basis
- Label orbital symmetry on the fly
- Hot update symmetry information
- Function to symmetrize given orbital space
* Tools
- fcidump
- molden
- cubegen
- Molpro XML reader