338 Database entries


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OS: Unix

Methods: DFT, HF, MP2, CC


Key methods

Restricted, unrestricted, and restricted open-shell wavefunctions
Density Functional Theory (DFT) including most of the popular exchange-correlation functionals, i.e. LDA, GGA, hybrid functionals.
Hartree-Fock (HF) and DFT response calculations: stability, dynamic response properties, and excited states
Two-component relativistic calculations including spin-orbit interactions for all exchange- correlation functionals
Second-order Moller-Plesset (MP2) perturbation theory for large molecules
Second-order approximate coupled-cluster (CC2) method for ground and excited states
Treatment of Solvation Effects with the Conductor-like Screening Model (COSMO)
Universal force field (UFF)
Key properties

Structure optimization to minima and saddle points (transition structures)
Analytical vibrational frequencies and vibrational spectra for HF and DFT, numerical for all other methods
NMR shielding constants for DFT, HF, and MP2 method
Ab initio molecular dynamics (MD)
DFT and HF ground and excited states

Efficient implementation of the Resolution of Identity (RI) and Multipole Accelerated Resolution of Identity (MARI) approximations allow DFT calculations for molecular systems of unprecedented sizes containing hundreds of atoms
Ground state analytical force constants, vibrational frequencies and vibrational spectra
Empirical dispersion correction for DFT calculations
Eigenvalues of the electronic Hessian (stability analysis)
Frequency-dependent polarizabilities and optical rotations
Vertical electronic excitation energies
Transition moments, oscillator and rotatory strengths of electronic excitations, UV-VIS and CD spectra
Gradients of the ground and excited state energy with respect to nuclear positions; excited and ground state equilibrium structures; adiabatic excitation energies, emission spectra
Exited state electron densities, charge moments, population analysis
Excited state force constants by numerical differentiation of gradients, vibrational frequencies and vibrational spectra
MP2 and CC2 methods

Efficient implementation of the Resolution of Identity (RI) approximation for enhanced performance
Closed-shell HF and unrestricted UHF reference states
Sequential and parallel (with MPI) implementation (with the exception of MP2-R12)
Ground state energies and gradients for MP2, spin-component scaled MP2 (SCS-MP2) and CC2
Ground state energies for MP2-R12
Excitation energies for CC2, ADC(2) and CIS(D)
Transition moments for CC2
Excited state gradients for CC2 and ADC(2)

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