ADF

Amsterdam Density Functional modeling suite ADF is an accurate, parallized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT). Heavy elements and transition metals are accurately modeled with ADF’s reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table (H-Uuo). A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity.

Key benefits and features of ADF:

Relativity: ZORA scalar-relativistic and spin-orbit coupling + all-electron basis sets for Z=1-118
Extensive list of spectroscopic properties: NMR, UV/Vis, IR, Raman, X-ray, ESR, CD, Mössbauer, …
Various chemical analysis tools: fragments, energy decomposition, ETS-NOCV, (P)DOS, AIM, ELF, NBO
XC functionals: modern [dispersion corrections, (hybrid)metaGGAs] and established (PBE0, B3LYP, BP86)
Environment effects: solvents (COSMO, 3D-RISM, SCRF, DRF, FDE), proteins (QM/MM, QUILD)
Electronic transport properties: transfer integrals, non-self-consistent Green’s functions
Scripting to prepare & analyze multiple jobs, PyMD for complex MD jobs
Robust SCF and geometry optimization algorithms; excited state optimization with TDDFT
Efficiently parallized with linear scaling techniques