Podstawowe Algorytmy

• Calculation of one- and two-electron integrals over any general contracted gaussian functions.
• Conventional, direct, semi-direct and in-core algorithms
• Linearized computational cost via fast multipole method (FMM) and sparse matrix techniques
• Algorithms for network, shared memory and distributed memory parallelism
• Algorithmic enhancements for DFT integration, MP2 second derivatives and AM1 optimizations

• Molecular Mechanics: MM energies and gradients using the Amber, DREIDING and UFF force fields
• Ground State Semi-Empirical: AM1, CNDO/2, INDO, MINDO3, MNDO and PM3 energies and gradients
• Self Consistent Field (SCF)
  • SCF energies, gradients, and frequencies (RHF and UHF) and ROHF energies & gradients
  • Quadratic Convergence SCF
  • Fractional occupation for simulated annealing
  • Complete Active Space SCF (CASSCF) energies, gradients and frequencies supporting active spaces of up to 12 orbitals
  • Generalized Valence Bond-Perfect Pairing energies and gradients
  • Stability analysis of HF and DFT wavefunctions

   

• Density Functional Theory
  • Energies, gradients & frequencies available for all DFT methods.
  • Exchange Functionals: Slater, Xa, Becke 88, Perdew-Wang 91, Barone-modified PW91, Gill 96
  • Correlation Functionals: VWN, VWN5, LYP, Perdew 81, Perdew 86, Perdew-Wang 91, Becke 96
  • Hybrid Functionals: Becke 3-parameter, Becke 1-parameter variations
  • General user-configurable hybrid methods
• Electron Correlation
  All methods are applicable to both closed and open shell systems and may use frozen core orbitals
  • MP2 energies, gradients, and frequencies
  • CASSCF calculations with MP2 correlation for any specified set of states
  • MP3 and MP4(SDQ) energies and gradients
  • MP4(SDTQ) and MP5 energies
  • Configuration Interaction (CI) energies & gradients
  • Quadratic CI energies & gradients; QCISD(TQ) energies
  • Coupled Cluster methods: CCD energies & gradients and CCSD & CCSD(T) energies
  • Brueckner Doubles (BD) energies
  • Outer Valence Green's Function (OVGF) methods for ionization potentials & electron affinities
  • Complete Basis Set (CBS) MP2 Extrapolation
• ONIOM Calculations: Two and three-layer calculations using any available methods
• Automated High Accuracy Energies
  • G1, G2, and G2(MP2)
  • CBS-4, CBS-q, CBS-QB3, CBS-Q and CBS-APNO
• Excited States
  • ZINDO energies
  • CI-Singles for excited state energies, gradients, and frequencies
  • Time-dependent (RPA) energies (HF and DFT)

   

• Support for basis functions and effective core potentials (ECPs) of arbitrary angular momentum
• New basis sets: Midi!, SV, SVP, TZV, cc-pV6Z, Davidson-modified cc-pVDZ and cc-pVTZ
• CEP ECPs through Rn
• Stuttgart/Dresden ECPs
• All ECPs available through second derivatives

• Geometry optimizations for equilibrium structures, transition states, and higher saddle points, in redundant internal, internal (Z-matrix), Cartesian, or mixed internal and Cartesian coordinates
• Mode walking and Newton-Raphson methods for locating transition states, and Synchronous Transit-Guided Quasi-Newton (STQN) method for constructing transition state initial structures
• IRCMax transition structure searches
• Relaxed potential energy surface scans
• Reaction path following (IRC) in internal, Cartesian, and mass-weighted coordinates
• Reaction path optimization
• CASSCF optimization of conical intersections and avoided crossings
• Direct dynamics trajectory calculations
• New redundant internal coordinate algorithm designed for large system, semi-empirical optimizations

Własności Molekularne

• Vibrational Frequencies and Normal Modes
• Infared intensities (HF, DFT and MP2)
• Raman intensities (HF, DFT and MP2)
• Projected frequencies perpendicular to a reaction path
• NMR shielding tensors and magnetic susceptibilities (HF, DFT and MP2)
• Vibrational circular dichroism (VCD) intensities (HF and DFT)
• Multipole moments through hexadecapole
• Fast, automated electrostatic potential-derived charges (CHelp, CHelpG, Merz-Kollman-Singh)
• Electrostatic potential, electron density, density gradient and Laplacian over an automatically generated grid
• Atoms in Molecules-based atomic charges, bond orders and other properties
• Electrostatic energy and Fermi contact terms
• Natural orbital analysis
• Natural Bond Orbital (NBO) analysis
• Polarizabilities and hyperpolarizabilities
• Population analysis
• Spin densities (HF, MP2 & QCISD)
• Approximate spin orbit coupling between states (CASSCF)

• Onsager model for energies (HF, DFT, MP2, CI, CCD & QCISD) and gradients and frequencies (HF & DFT)
• Enhanced Polarized Continuum Model (PCM) facility for energies (HF, DFT, MP2, CI, CCD & QCISD) and gradients (HF & DFT)
• Isodensity Surface PCM (I-PCM) energies (HF, DFT, MP2, CI, CCD & QCISD)
• Enhanced Self-Consistent Isodensity Surface Polarized Continuum Model (SCI-PCM) energies & gradients (HF & DFT)