# 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