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258 lines (190 loc) · 7.36 KB
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* Hartree-Fock
- Non-relativistic restricted open-shell, unrestricted HF (~5000 basis for
serial version, ~30000 basis in MPI mode)
- Scalar relativistic HF
- 2-component relativistic HF
- 4-component relativistic Dirac-Hartree-Fock
- Density fitting HF
- Second order SCF
- General J/K build function
- DIIS, EDIIS, ADIIS and second order solver
- SCF wavefunction (RHF, UHF, GHF) stability analysis
- Generalized Hartree-Fock (GHF)
* DFT
- Non-relativistic restricted, restricted open-shell, unrestricted Kohn-Sham
(~5000 basis for serial version, ~30000 basis in MPI mode)
- Scalar relativistic DFT
- Density fitting DFT
- General XC functional evaluator (for Libxc or XcFun)
- Multi-collinear functional
- General AO evaluator
- VV10 NLC functional for finite size systems
- range-separated hybrid features for RKS and UKS, including
> Analytical nuclear gradients
> Second order SCF
> Hessian and frequency
> TDDFT
> TDDFT nuclear gradients
> NMR
* TDSCF/TDDFT
- TDA (and density-fitting TDA) for RHF, UHF, RKS and UKS methods
- TDHF (and density-fitting TDHF) for RHF and UHF methods
- TDDFT (and density-fitting TDDFT) for RKS and UKS methods
- TDA nuclear gradients for RHF, UHF, RKS and UKS methods
- TDHF nuclear gradients for RHF and UHF methods
- TDDFT nuclear gradients for RKS and UKS methods
- Natural transition orbital analysis
- direct-RPA (no exchange, aka TDH)
- direct-TDA (TDA without exchange)
* GW methods
- G0W0 approximation
* 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 FCI solver to do DMRG-CASSCF
- Support FCIQMC as plugin FCI solver to do FCIQMC-CASSCF
- Support Selected CI algorithm as plugin FCI solver to do SHCI-CASSCF
- UCASSCF
- Density-fitting CASSCF
- DMET-CAS and AVAS active space constructor
- CASCI and CASSCF analytical nuclear gradients
* MP2 (up to ~200 occupied, ~2000 virtual orbitals)
- Canonical RMP2, UMP2, GMP2
- Density-fitting RMP2
- RMP2, UMP2 and GMP2 1-particle and 2-particle density matrices
- RMP2 and UMP2 nuclear gradients
* CCSD (up to ~100 occupied, ~1500 virtual orbitals)
- canonical RCCSD, UCCSD
- canonical RCCSD, UCCSD lambda solver
- RCCSD, UCCSD and GCCSD 1-particle and 2-particle density matrices
- RCCSD and UCCSD nuclear gradients
- EOM-IP/EA/EE-RCCSD and EOM-IP/EA/EE-UCCSD
- RCC2
- Density-fitting RCCSD
- BCCD
* CCSD(T)
- RCCSD(T) and UCCSD(T)
- RCCSD(T), UCCSD(T) and GCCSD(T) 1- and 2-particle density matrices
- RCCSD(T) and UCCSD(T) analytical nuclear gradients
* CI
- RCISD, UCISD and GCISD
- RCISD, UCISD and GCISD 1, 2-particle density matrices
- Selected-CI
- Selected-CI 1, 2-particle density matrices
- RCISD, UCISD and GCISD 1-particle transition density matrices
- Density-fitting RCISD, UCISD
* Full CI
- Direct-CI solver for spin degenerated Hamiltonian (RHF-FCI)
- Direct-CI solver for spin non-degenerated Hamiltonian (UHF-FCI)
- 1, and 2-particle transition density matrices
- 1, 2, 3, and 4-particle density matrices
- CI wavefunction overlap
* AGF2
- Canonical RAGF2, UAGF2
- Density-fitting RAGF2, UAGF2 with optional MPI support
- General moment self-consistent RAGF2 and UAGF2 via _slow methods
* Analytical Nuclear Gradients
- Non-relativistic HF nuclear gradients
- 4-component DHF nuclear gradients
- Non-relativistic DFT nuclear gradients
- Non-relativistic CISD nuclear gradients
- Non-relativistic CCSD and CCSD(T) nuclear gradients
- Non-relativistic CASCI and CASSCF nuclear gradients
- Non-relativistic TDA, TDHF and TDDFT nuclear gradients
- Non-relativistic nuclear gradients with SF-X2C-1e correction
- ECP nuclear gradients
- nuclear gradients for solvent model ddCOSMO
- Frozen orbitals for MP2, CISD, CCSD, CCSD(T), CASCI, CASSCF nuclear gradients
* Nuclear Hessian
- Non-relativistic HF nuclear hessian
- Non-relativistic DFT nuclear hessian
- Non-relativistic nuclear hessian with SF-X2C-1e correction
- ECP nuclear 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)
- EFG and Mossbauer spectroscopy
- Non-relativistic RHF, UHF, RKS, UKS magnetizability
* MRPT
- Strongly contracted NEVPT2 (SC-NEVPT2)
- DMRG-NEVPT2
- IC-MPS-PT2
* Extended systems with periodic boundary condition
- gamma point RHF, ROHF, UHF, RKS, ROKS, UKS
- gamma point TDDFT, MP2, CCSD
- RHF, ROHF, UHF, GHF, RKS, ROKS, UKS with k-point sampling
- Restricted MP2 with k-point sampling
- KRCCSD (RCCSD with k-point sampling)
- KUCCSD
- KGCCSD (Generalized CCSD with k-point sampling)
- k-point GCCSD(T) and RCCSD(T)
- k-point EOM-IP/EA-CCSD
- PBC AO integrals
- PBC MO integral transformation
- PBC density fitting and mixed-density fitting methods
- Smearing for mean-field methods
- Low-dimensional (0D, 1D, 2D) PBC systems
- (restricted and unrestricted) TDA, TDHF and TDDFT with k-point sampling
- Multigrid DFT
- EFG and Mossbauer spectroscopy
* Relativistic effects
- 4-component HF with Dirac-Coulomb Hamiltonian (DHF)
- 4-component DHF with Gaunt and Breit corrections
- 2-component X2C HF
- 4-component and 2-component Kohn-Sham DFT (LDA only)
* AO integrals
- Interface to access all AO integrals of 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
- Integral transformation for (4-component and 2-component relativistic) spinor
integrals
* Localizer
- Boys
- Edmiston
- Meta-Lowdin for both finite size and PBC systems
- Natural atomic orbital (NAO) for both finite size and PBC systems
- Intrinsic atomic orbital (IAO) for both finite size and PBC systems
- Pipek-Mezey for both finite size and PBC systems
- Intrinsic bond orbital (IBO) for both finite size and PBC systems
* Geometry optimization
- HF, DFT, CCSD, CCSD(T), CISD, CASCI, CASSCF and TDSCF/TDDFT 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
* Solvent model
- ddCOSMO
- ddPCM
- ddCOSMO analytical nuclear gradients
- SMD, and its nuclear gradients and hessian
- PCM, and its nuclear gradients and hessian
* Tools
- fcidump writer
- molden writer and reader
- cubegen writer
- Molpro XML reader
- (GAMESS-format) wfn writer
- Vasp CHGCAR-format writer