New Features of v7.9

• Improved PBF solvation energies for ionic species
• B97-D functional with 1st and 2nd derivatives
• The D3 dispersion correction which can be combined with 16 DFT functionals; 1st and 2nd derivatives of D3
• Analysis of geometry optimization convergence
• Support for Mac OS
• Multiple bug fixes

Detailed Features of v7.9

General:

• Graphical interface and interaction with other Schrödinger software through Maestro
• Optional pseudospectral integrals greatly speed up calculations
• Key modules are parallelized
• High-quality initial guess for transition metals
• Automated workflows through Python scipts
• Designed for solving real-world problems involving large systems
• Sophisticated job control
• Runs on Linux, OS X, and Windows
• Fast and reliable technical support

Methods:

Density functional theory (DFT):

• Exchange functionals: HFS, Xalpha, Becke 88, PW91, Barone-modified PW91, OPTX
• Correlation functionals: VWN, VWN5, LYP, P86, PW91, B95, Perdew-Zunger 81, PBE, HCTH407
• Hybrid functionals: B3LYP, O3LYP, X3LYP, B3P86, B3PW91, B97-1, B98, SB98, PBE0, PWB6K,
  PW6B95, MPW1K, MPWB1K, MPW1PW91, BB1K, BHandH, BHandHLYP, M05, M05-2X, M06,
  M06-2X, M06-L, M06-HF, PBE, HCTH407
• Dispersion-corrected functionals: B97-D, B3LYP-D3, B3PW91-D3, MPWB1K-D3, M05-D3,
  M05-2X-D3, M06-D3, M06-HF-D3, M06-2X-D3, PBE0-D3, B1B95-D3, BP86-D3, BLYP-D3,
  OLYP-D3, PBE-D3, B97-D3
• Restricted (RHF), unrestricted (UHF), and spin-restricted (ROHF) wave functions
• Energies and gradients are available for all, and second derivatives for the vast majority of
  the functionals (including D3-corrected)

Hartree-Fock (HF):

• RHF, UHF, and ROHF wave functions
• Energies, gradients, and second derivatives

Local Møller-Plesset perturbation theory (LMP2):

• RHF and ROHF wave functions
• Energies, gradients, and numerical second derivatives

Generalized Valence Bond (GVB):

• RHF and ROHF wave functions
• Energies, gradients, and numerical second derivatives

GVB-LMP2:

• RHF and ROHF wave functions
• Energies and numerical gradients

Time-dependent density functional theory (TDDFT) and Configuration Interaction Singles (CIS):

• RHF wave functions
• Energies, gradients, and second derivatives

Basis sets:

• Gaussian-type orbitals (GTO)
• s, p, d, f functions
• Analytic STO-3G, 3-21G, 4-21G, 4-31G, 6-21G, 6-311G(3df, 3pd), 6-31G(TM), D95, D95V,
  MSV, cc-pV[D,T,Q]z, MIDIX, TZV
• Pseudospectral 3-21G, 6-31G, 6-311G, 6-31G(TM), D95, cc-pV[D,T,Q]z, MIDIX
• Effective core potential (ECP) LAV1S, LAV2D, LAV2P, LAV3D, LAV3P, LACVD, LACVP,
  LACV3P, cc-pVTZ-pp, CSDZ, ERMLER2
• Diffuse and/or polarization functions are available for most basis sets
• Custom basis set and automatic conversion from Gaussian to Jaguar format
• Automated counterpoise calculations

Geometry Optimizations:

• Geometry optimizations for equilibrium structures and transition states, in gas phase
  and solution
• Cartesian, redundant, and internal coordinates
• Constraints on bond lengths, bond angles, torsional angles
• Constraints on Cartesian or internal coordinates, frozen or harmonic
• Standard, linear synchronous transit (LST), and quadratic synchronous transit (QST)
  transition state optimizations
• Fischer-Almlöf, Schlegel, user-supplied, and quantum-mechanical Hessian guesses;
  BFGS, Powell, and Murtagh-Sargent/Powell Hessian updates
• Intrinsic reaction coordinate (IRC) scans
• Relaxed and rigid coordinate scans
• Post-convergence analysis

Molecular Properties:

• Electrostatic potential (ESP) surface and analysis
• Average local ionization energy (ALIE) surface
• Electron density and spin density surfaces
• Dipole, quadrupole, octupole, and hexadecapole moments
• Analytic polarizabilities, first and second hyperpolarizabilities
• Fukui functions and atomic indices
• Visualized noncovalent interactions
• Natural bond orbital (NBO) analysis through the built-in third-party NBO 5.0 package
• Vibrational frequencies
• Mulliken population analysis
• Mulliken, ESP, and Stockholder charges
• Thermochemical properties: constant volume heat capacity, internal energy, enthalpy,
  entropy, Gibbs free energy at varying temperatures and pressures
• Accurate energies through J2 theory
• Ab initio pK_a prediction (available through a separate Jaguar pK_a module)
• Excited states through CIS and TDDFT theories

Spectroscopy:

• Infrared (IR) intensities
• Vibrational circular dichroism (VCD) spectra
• NMR shielding constants in gas phase and solution
• UV-vis spectra through CIS or TDDFT calculations
• Visualizing IR, UV-vis, and VCD spectra through Maestro

Solvation:

• Poisson-Boltzmann finite-element (PBF) self-consistent reaction field (SCRF),
  energies and geometry optimizations
• van der Waals radii- and isodensity-based PBF
• SM6 and SM8 energies
• Multiple solvents

Automated workflows:

• Counterpoise calculations
• J2 theory calculations
• pK_a prediction (available through a separate Jaguar pK_a module)
• Intermolecular hydrogen bond binding energy
• Fukui functions calculations

Parallel:

• Pseudospectral calculations only
• HF and DFT energies
• HF and DFT geometry optimizations
• HF and DFT second derivatives (vibrational frequencies)
• HF and DFT VCD spectra
• Closed-shell LMP2 energies
  
  

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