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About This Product
■Summary
ADF (Amsterdam Density Functional) uses density functional theory (DFT), which has a history of more than 30 years, and was developed mainly by the groups of Professor Baerends of the Vrije Universiteit Amsterdam in the Netherlands and Professor Ziegler of the University of Calgary in Canada. This is a quantum chemistry calculation program.
ADF is fully equipped with basis functions for all elements in the periodic table, and is compatible with calculations in various environments such as in gas phase, solution, and proteins. ADF has the following features and is used in research in a wide range of fields. ADF is available within the computational chemistry integrated package AMS (Amsterdam Modeling Suite).
■Features
- Abundant property calculation functions (IR, NMR, ESR, UV/Vis, CD, etc.)
・Stable SCF convergence in transition metal complexes
・Consideration of relativistic effects (Scalar, Spin-orbit)
・All-electron calculation (does not use pseudopotential/ECP)
・Atomic basis set using Slater-type orbitals
■Function
・Calculation method
1) Hartree-Fock method: RHF, UHF
2) Density functional theory: LDA, Xα
- GGA (BP, PW91, mPW, BLYP, PBE, RPBE, revPBE, mPBE, OLYP, OPBE)
- Hybrid (B3LYP, O3LYP, BHandHLYP, B1PW91, MPW1PW, MPW1K, PBE0, OPBE0, etc.)
- (hybrid) meta-GGA (KCIS, VS98, FT97, BLAP3, BOP, OLAP3, TPSS, TPSSh, B97, M05, M06, etc.)
- MM Dispersion corrected (BLYP-D, PBE-D, BP86-D, TPSS-D, B3LYP-D, B97-D)
- Model (SAOP, GRAC, LB94)
3) Relativistic effect: Scalar (ZORA), Spin-Orbit (ZORA)
4) Solvent effect: COSMO, DRF, SCRF, 3D-RISM, DFT/DFT
5) External field settings: point charge, electrostatic field, non-self-consistent Green’s function calculation
6) QM/MM: IMOMM/ADF, AddRemove, QUILD
7) Molecular dynamics calculation: Multiscale MD, Biased MD (Metadynacumis, umbrella sampling, etc.)
・Structure prediction/reaction analysis
1) Structural optimization calculation: quasi-Newton
2) Transition state search: EF, NEB
3) Reaction route: Linear Transit, IRC
・Property calculation
1) Thermodynamic properties: entropy, molar specific heat, etc.
2) IR spectrum, (resonance) Raman spectrum, vibrational Raman optical activity (VROA), Franck-Condon factor
3) Ultraviolet/visible absorption spectrum, X-ray absorption spectrum
4) Circular dichroism spectrum (VCD, ECD), optical rotation dispersion spectrum (ORD)
5) Magnetic circular dichroism spectrum (MCD), Verdet constant, Faraday A, B terms
6) NMR: chemical shift, spin-spin coupling
7) ESR: g tensor, A tensor, ZFS, NQCC (EFG), Q tensor
8) Mössbauer spectrum, NRVS spectrum
9) Electrical multipole moment, (frequency dependent) polarizability/hyperpolarizability, (dynamic) magnetic susceptibility
10) Van der Waals dispersion coefficient
11) Atomic charge: Mulliken, Hirshfeld, Voronoi, AIM
12) Transport characteristics: charge transfer integral
・Analysis function
1) Interaction analysis using fragment trajectories: Fragments can be defined by the user
2) Binding energy analysis, ETS-NOCV
3) Bond order analysis: Mayer, Nalewajski-Mrozek
・Accuracy/Efficiency
1) Atomic basis functions using Slater-type orbitals: Complete with all-electron basis functions and frozen core basis functions for all elements in the periodic table.
2) Efficient numerical integration using te Velde-Baerends numerical integration scheme*
* P. M. Boerrigter, G. te Velde, and E. J. Baerends, lnt. J. Quantum Chem. 33, 87 (1988).
G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
3) Speeding up Coulomb interaction by electron density fitting
4) Basis function cutoff: O(N)
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Product
Quantum chemical calculation software ADF
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