List of featuresΒΆ

  • 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)

    • 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

  • 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

  • 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

  • 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-compoent 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

  • Tools

    • fcidump writer

    • molden writer and reader

    • cubegen writer

    • Molpro XML reader

    • (GAMESS-format) wfn writer

    • Vasp CHGCAR-format writer

  • Interface to integral package Libcint

  • Interface to DMRG CheMPS2

  • Interface to DMRG Block

  • Interface to FCIQMC NECI

  • Interface to XC functional library XCFun

  • Interface to XC functional library Libxc

  • Interface to tensor contraction library TBLIS

  • Interface to Heat-bath Selected CI program Dice

  • Interface to geometry optimizer Pyberny