The ADF program for molecular modeling
The molecular ADF program can be applied to gas phase molecules, solvated molecules, and molecules in protein environments. It can treat all elements of the periodic table, and contains state-of-the-art relativistic methods (ZORA and spin-orbit coupling) to treat heavy nuclei. ADF is especially suited for transition metal compounds. It is efficient due to a combination of linear scaling and parallelization techniques, and contains many standard methods for studying potential energy surfaces, as well as a wide range of molecular properties.
Chemically relevant analysis methods are available (including bond energy decomposition, fragment orbitals, and charge decomposition). The QM/MM implementation enables the treatment of protein environments with many thousands of atoms. ADF includes the very latest meta-GGA and hybrid exchange-correlation functionals, as well as a full range of standard functionals (including B3LYP).
The IR spectrum of Cr(CO)6 computed with ADF
Features
Structure and Reactivity
GO, TS searches (eigenvector following, NEB), IRC, LT, (analytical) frequencies
Initial Hessian estimate, constraints, restraints possible
Cartesian, internal and delocalized coordinates
Preoptimization possible with DFTB
Model Hamiltonians
XC energies, potentials and forces: LDA, GGA, meta-GGA, (meta-)hybrids (like B3LYP, M06), GGA-D, GGA-D3; only potentials: SAOP, GRAC, LB94; only energies: more (hybrid) (meta-)GGA's
Relativistic effects (ZORA and spin-orbit coupling during SCF)
Solvents and other environments: COSMO, QM/MM, DRF, SCRF, 3D-RISM, QM/QM, DFT/DFT
Homogeneous electric field, point charges
Spectroscopic properties
IR spectra, MBH, VCD, Franck-Condon factors
Resonance: Raman, VROA
UV/Vis spectra, open-shell, closed shell, spin-orbit coupled, oscillator strengths, X-ray absorption spectra, core excitations
Frequency-dependent (hyper-)polarizability (nonlinear optics), lifetime effects, dispersion coefficients
CD rotatory strength, ORD (chiral molecules)
Magnetizability, MCD (A, B and C term), Verdet constant, Faraday A and B term
NMR chemical shift & spin-spin coupling
ESR (EPR) g-tensor and A-tensor, NQCC (EFG), Q-tensor
Mössbauer spectroscopy, NRVS
Analysis
Molecule built from fragments
Bond energy analysis, ETS-NOCV
Mulliken, Voronoi, and Hirshfeld charges, AIM, bondorders, NBO
Molecular symmetry
Transfer integrals (for transport properties)
Accuracy and Efficiency
Slater type basis sets
Z = 1 to 118, all electron, frozen-core, nonrelativistic and relativistic
SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse
Te Velde-Baerends integration scheme
Parallelization
Density fit, linear scaling techniques, distance cut-offs
Scripting
Prepare an ADF job and generate a report
The CD spectrum of dimethyloxirane computed with ADF
To find more information about molecular ADF please visit SCM web page.
