Neu in ADF 2018

The new features and improvements in the molecular DFT code are mostly focused on excited states, bringing more powerful tools to study nanoparticles and organic electronics.

Highlights in ADF 2018

• Excited state gradients with COSMO solvation and some range-separated hybrids
• Excited state analysis: charge-transfer descriptors, fragment analysis, XCDFT, charge recombination
• Other analysis: Energy Decomposition Analysis with virtuals removed, NBO6 updated
• Improvements: CDFT & LFDFT parallelized, RI-HF default, libxc updated to 4.2.1
• New set up (GUI support) for POLTDDFT fast absorption spectra (UV/VIS, CD)
• Ab Initio Molecular Dynamics through AMS

Complete list of new functionalities in the ADF 2018 release

• Spectroscopy
  • Excited state geometry optimizations icw COSMO
  • Excited state geometry optimizations for RS hybrids icw XCFUN, like CAMY-B3LYP
• Transport properties
  • probability of a charge recombination process with TRANSFERINTEGRALS
• Analysis
  • excitation energies: charge-transfer descriptors
  • excitation energies: SFO analysis
  • NBO6 update
  • more analysis options for eXcited Constrained DFT (XCDFT)
  • real-space bond energy decomposition (interacting quantum atoms, IQA)
  • bond energy analysis in which all virtual orbitals are removed from the fragments
    • to study the electrostatic effect if one places fragments together
    • to study the electron pair bonding in case of two open shell fragments
• Accuracy and performance
  • Parallelization CDFT
  • Parallelization LFDFT
  • RI-HartreeFock scheme is made default, relevant for (RS) hybrid calculations
• Default settings changed
  • RI-HartreeFock scheme is made default, relevant for (RS) hybrid calculations
  • pdb2adf: default changes to NEWQMMM input generation
• Input handling
  • Strict parsing
  • Some keywords changed
  • DEFINE key removed
• AMS
  AMS ist ein mächtiges Tool für komplexe potenzielle Energieaufgaben in der Molekulardynamik, bei linearen Übergängen sowie für das Finden von Übergangszuständen. AMS kann mit den Modulen der Amsterdam Modeling Suite verwendet werden: ADF, BAND, DFTB, MOPAC, ReaxFF und UFF sowie mit externen Berechnungsmodulen.
  AMS vereinfacht komplexe Potentialhyperfläche-Aufgaben. Es verbessert die rechnerische Effizienz und eröffnet High-Throughput-Skripting-Workflows mit PLAMS (Python Library for Automating Molecular Simulation).
  Mit AMS kann einfach zwischen den AMS-Modulen gewechselt werden. Dies ermöglicht einen guten Workflow. Hierbei können Screenings durchgeführt werden, in denen die Genauigkeit der Berechnungen schrittweise erhöht wird: Zuerst können Kraftfeld- und anschließend DFT-Rechnungen ausgeführt werden.
  • Erweiterte Potentialhyperflächen-Scans: viele Freiheitsgrade, beliebige Periodizität
  • Robustere Optimierung, schneller FIRE-Algorithmus für schnelle Codes
  • Vereinfachte Hesse-Matrizen für Übergangszustände
  • Fortgeschrittene Thermo- und Barostate zur Optimierung von molekular-dynamischen Berechnungen. (Unterstützt Programme: AIMD, ADF, BAND, MOPAC und DFTB)
  • Eigenschaften: Frequenzen, Phononen, Spannungen und elastische Tensoren
  • Mit PLAMS und AMS können Workflows problemlos selbst geskriptet werden
  • Doppelte Parallelisierung für numerische (zweite) Ableitungen

Apart from this new functionality and performance improvements, certain bugs have been fixed.

New input parsing

The input file parsing for ADF and its properties programs has changed from the 2017 to the 2018 version.

New syntax for a few keywords

In order to adapt ADF to the new (more strict) input format, the syntax of a few keywords had to be changed. The following table contains the list of keywords that have changed in the ADF2018. Note that the block key DEFINE was removed.

ADF2017 key	ADF2018 key / comments
CorePotentials	CorePotentials is now a block (and not an general key/block)
Define	removed
Dependency	Dependency is now a block (and not a key)
EField	Split into EField and PointCharges
ETSNOCV	ETSNOCV is now a block (and not a key)
Excitations -> Davidson	Excitations -> Davidson is now a block (and not a key)
Excitations -> Exact	Excitations -> Exact is now a block (and not a key)
Geometry -> Converge Value	Geometry -> Converge -> Grad Value
Geometry -> Frequencies	Geometry -> Frequencies is now a block (and not a key)
Geometry -> TransitionState	Geometry -> TransitionState is now a block (and not a key)
Integration Value	Integration -> Accint Value
LinearScaling	LinearScaling is now a block (and not an general key/block)
ModifyStartPotential	ModifyStartPotential is now a block (and not an general key/block)
Occupations	Split into Occupations and IrrepOccupations
Restart -> Value	Restart -> File -> Value
Response -> Units	Removed optional units for FrqBeg and FrqEnd in Response block
SCF -> ADIIS	SCF -> ADIIS is now a block (and not a key)
SCF -> ARH	SCF -> ARH is now a block (and not a key)
SCF -> DIIS	SCF -> DIIS is now a block (and not a key)
SlaterDeterminants	SlaterDeterminants is now a block (and not an general key/block)
SOPert	SOPert is now a block (and not a key)
Thermo -> T	Split into Thermo -> TMin and TMax

Strict parsing of input file

In ADF2018 exact keyword matching is used, meaning that keywords abbreviations (or extensions) are not allowed. In ADF2017 (and previous versions) the parsing of the input file was tolerant and it would allow for abbreviations and extension of keywords.

In the example below, only the first version is allowed in ADF2018, while the second and third version will trigger an input syntax error:

# This is the proper input syntax:  
SCF
     Converge 1.0E-7  
End    

# In ADF2017 you could (for some keywords) use abbreviations. e.g.:  
SCF
     Conv 1.0E-7  
End    

# or extensions. e.g.:  
SCF
     Convergence 1.0E-7  
End    

# Keywords abbreviations and extensions are NOT ALLOWED in ADF2018: