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Hybrid
MKMCXX
Quantum ESPRESSO
VASP
COSMO-RS
Getting Started
Keyboard shortcuts
GUI modules
Getting started: Geometry optimization of ethanol
Step 1: Preparations
Start AMSjobs
Make a directory for the tutorial
Start AMSinput
Undo
Step 2: Create your molecule
Create a molecule
Viewing the molecule
Molecular conformation
Getting and setting geometry parameters
Extending and changing your molecule
Step 3: Select calculation options
Task
XC functional
Basis set
Numerical quality
Geometry Convergence
Other input options
Step 4: Run your calculation
Save your input and create a job script
Run your calculation
Step 5: Results of your calculation
Logfile: AMStail
Files
Geometry changes: AMSmovie
Orbital energy levels: AMSlevels
Electron density, potential and orbitals: AMSview
Browsing the Output: AMSoutput
Convert results to spreadsheet (.xlsx)
Close all open GUI windows
GUI tour: UV/Vis spectrum of ethene
Create your ethene molecule
Optimize the geometry
Calculate the excitation energies
Select calculations options
Run the calculation
Results of your calculation
Logfile: AMStail
Energy levels: level diagram and DOS
Excitation spectrum: AMSspectra
Orbitals, orbital selection panel: AMSview
Transition density: AMSview
AMSoutput
KFBrowser: KF files, copy to Excel, graphs of results
Excited state geometry optimization and excited state density
Closing the AMS-GUI modules
Building structures
Building Molecules
Start AMSinput
Search for ethanol
Import XYZ for ethanol
Import SMILES string
Build ethanol using the structure tool
Building a peptide chain using the structures tool
Metal complexes and ligands
Predefined Metal Complex Geometries
Bidentate Ligands
Modifying the Plane Angle
Your own structures library
Defining your structures
Using dummy atoms
A sphere of Cu atoms, cut out of the crystal
A carbon nanotube
Building Crystals and Slabs
The Crystal Structures Tool
The Crystal Structures Database
Crystal builder (from space group information)
Slicer: building slabs, transform primitive to conventional cell
Creating a supercell
Building Polymers
Loading the monomers from the database
Growing polymers
Optimizing the structure with UFF
Building Frameworks and Reticular Compounds
The Export Fragment tool
Framework builder : Build a functionalized MOF with defects
Structure and Reactivity
Transition state search and characterization of a Ziegler Natta Catalyst
Introduction
Ziegler-Natta catalyzed polymerization
Strategy
Geometry Setup with AMSinput
Settings for the Engine
Settings for the AMS Driver
Setup PES scan
Transition State search
Results
Energies and barrier height
Kinetics and Statistical Thermal Analysis
Diamond Lattice Optimization and Phonons
Set up the calculation
Run the calculation
Visualize the Phonons
Automated reaction pathway discovery for hydrohalogenation
Setup of the process search job
Visualization of the results in AMSmovie
Restarting a PES exploration
Obtaining the reaction path with the IRC (intrinsic reaction coordinate) method
Refining an energy landscape at a higher level of theory
Cluster Growth: Cobalt Clusters
Global Optimization of Co
8
Growth Mechanism Co
8
+Co → Co
9
PES Exploration: Water dissociation on an oxide surface
Introduction
Step 1: Set up the initial system
Import the system into AMSinput
Change the default color of Zn atoms
Step 2: Basin Hopping
ReaxFF settings
Basin hopping settings
Keep the bottom side of the slab fixed
Save and run the basin hopping job
View the basin hopping results
Step 3: Process search for reaction barriers
Reaction path and TS search using NEB
Setting up and running the calculation
Results of the calculation
Proton affinities with DFTB3
Step 1: Optimization of the neutral molecule
Step 2: Optimization of the acetate and the hydrogen ions
Basis set superposition error (BSSE)
Method 1: atomic fragments
Method 2: molecular fragments
Tips and Tricks for Transition State Searches for Click Reactions
Introduction
Tools
Pre-requisites
Setting up the Structure
Setting up the calculations
Follow your intuition
What can possibly go wrong?
What are the next steps?
Starting from reactant and product – Nudged Elastic Band (NEB)
What can possibly go wrong?
What are the next steps?
ANI-1ccx Thermochemistry
Set up and run ANI-1ccx calculations
Estimating reliability
Free energies, vibrational normal modes, and more
References
Microkinetics: Calculating CO Oxidation
Step 1: Specify compounds
Step 2: Specify reactions
Step 3: Specify properties to calculate
Step 4: Run and analyze results
QM/MM: Inorganic linker in organic framework
Introduction
Covalent organic frameworks
Solution
Setup with AMSinput
Define the QM region
Setup the Hybrid Engine
Results
Conclusions
Crystals and Surfaces
3D-periodic crystals
Files
Unit cells
When to use primitive cell, conventional cell, or supercell
Lattice vectors and lattice parameters
Fractional coordinates
Rotation of lattice vectors relative to cartesian axes
k-space sampling
Lattice optimization
Run a lattice optimization
Convergence criteria for lattice optimizations
Tips for lattice optimizations
Example: lattice optimization of wurtzite ZnO with DFTB
Solid-state properties
Surface models in computational chemistry
Miller indices
Surface Miller indices
Crystal directions
Generate a slab with AMSinput
Surface terminations
What makes a good slab model
Surface passivation
Surface relaxation
Surface reconstruction
Polar and non-polar surfaces
Polar surface stabilization mechanisms
Surface unit cells and supercells
Create a conventional surface unit cell
Create a supercell
Surface energy calculations
Example: Surface energy of ZnO(
\(10\bar{1}0\)
)
Surface energy vs. cleavage energy
Adsorption
Adsorption on surfaces in AMSinput
Example: ontop, bridge, fcc hollow and hcp hollow sites on Cu(111)
Adsorption energy
Basis set superposition error with BAND
In-cell approach for adsorption energies with ReaxFF
One-sided vs. two-sided adsorption
Fixing the central and/or bottom layers of the slab
Solid-solid and solid-liquid interfaces
Solid-solid interfaces
Solid-liquid interfaces
Molecular Dynamics and Monte Carlo
Burning Isooctane
Building the system
Setting up the calculation
Viewing the results
The Bouncing Buckyball
Setting up the geometry
Setting up the molecule gun
Visualizing the impact
Water on an aluminum surface
Step 1: Start AMSinput in ReaxFF mode
Step 2: Creating the surface
Step 3: Add solvent
Step 4: Set up the simulation, including a temperature regime
Step 5: Run the simulation
Burning methane
Step 1: Start the GUI
Step 2: Create a methane / oxygen mixture
Step 3: Prepare for burning: set up the simulation
Step 4: Burn it: run the simulation
Step 5: Analyze it: Create a reaction network
Step 6: Analyze it: Browse a reaction network
Step 7: Analyze it: Filter a reaction network
Troubleshoot
Snapping Polyacetylene Chain
Step 1: Start the GUI
Step 2: Import Structure and Settings
Step 3: Run the Calculation
Step 4: Evaluate the Results
Battery discharge voltage profiles using Grand Canonical Monte Carlo
Overview
The System
Importing and optimizing the Sulfur(α) crystal structure
Calculating the chemical potential for Li
Setting up the GCMC calculation
GCMC Troubleshoot
Analyzing the results
Realistic-temperature fuel pyrolysis with collective variable-driven hyperdynamics (CVHD)
Overview
Background information
The System
Preparation
CVHD events in the output
Analyzing the System Composition
Monitoring the bias deposition
Improving the CV using the Bias Deposition Plot
Analyzing Event Timescales
Discussion
Summary
Polymer structures with the bond boost acceleration method
Setting up
Execution and visualization
Scaling it up: Generate large Polymer structures
Analysis: Calculate the density and cross-linking ratio
Mechanical properties of epoxy polymers
Overview
Setting up
Setting up the strain rate
Results
Glass transition temperatures of thermoset polymers
Importing the polymer structure
Simulated annealing
Extraction of Density vs. Temperature profiles
Calculation of the glass transition temperature
Thermal expansion coefficients of thermoset polymers
Importing the polymer structure
Annealing the polymer
Extracting strain vs. temperature profiles
Calculation of the thermal expansion coefficient
Li-Ion Diffusion Coefficients in cathode materials
Importing the Sulfur(α) crystal structure
Generating the Li
0.4
S system
Creating the amorphous systems by simulated annealing
Calculating the diffusion coefficients
eReaxFF: Electron transfer through a hydrocarbon radical
Overview
The System
Setting up the MD simulation
Analyzing the results
Vibrational Spectroscopy
Vibrational frequencies and IR spectrum of ethane
Create an ethane molecule
Geometry optimization and vibrational frequencies calculation
Visualize the IR-spectrum, normal modes
Analysis of the VCD spectrum of Oxirane with VCDtools
Create your oxirane molecule
Set up and run the calculation
Analyze the VCD Spectra
Resonance Raman
Mode Refinement
Mode Tracking
Vibrationally resolved electronic spectra with ADF
Step 1: Geometry Optimization
Step 2: Excited state gradient
Step 3: Vibronic-Structure Tracking
Vibrationally resolved electronic spectra with DFTB
Step 1: Geometry Optimization
Step 2: Excited state gradient
Step 3: Vibronic-Structure Tracking
Step 4: Increase spectral resolution
Optical Properties, Electronic Excitations
TDDFT Study of 3 different Dihydroxyanthraquinones
Scientific Questions
Model Questions
Prerequisites
Overview
0. What functional, What basis set?
1. Geometry Optimization
2. TDDFT Calculations
3. Analyzing TDDFT Calculations
4. Faster TDDFT variant: sTDDFT
5. Analyzing the Orbitals
6. Analyzing the NTOs
7. Localized Analysis of Canonical Molecular Orbitals (CMO) with NBO6
Accurate Ionization Potential and Electron Affinity with G
0
W
0
Set up and run the calculation
Results
Thermally Activated Delayed Fluorescence (TADF)
General Remarks on Modelling OLED Emitters
Electronic Structure of OLED Materials
Computational Description of TADF 1: Electronic Structure
Excited States Geometry Optimizations
Vertical Absorption
Computational Description of TADF 2: Spin-Orbit Coupling
Calculating Spin-Orbit Couplings
Computational Description of TADF 3: Vibrations
Marcus Theory
Franck-Condon Principle and Marcus-Levich-Jortner Theory
Effective Modes and Huang-Rhys Factors from DFTB and FCF
Computational Description of TADF 4: Solvent Effects
Vibrational progression of an OLED phosphorescent emitter
1. Optimize lowest singlet state (S
0
)
2. Optimize lowest triplet state (T
1
)
3. Calculation of the Franck-Condon Spectrum
References
Plasmon Enhanced Two Photon Absorption
Model and Methods
Workflow and Calculation Script
Calculation and Results
UV/Vis spectrum of Ir(ppy)3
TD-CDFT Response Properties For Crystals (OldResponse)
Step 1: Create the system
Step 2: Run a Single Point Calculation (LDA)
Step 3: Run an OldResponse Calculation (ALDA)
TD-CDFT Response properties for a 2D periodic system (NewResponse)
Step 1: Create the system
Step 2: Run a Singlepoint Calculations (LDA)
Step 3: Run an NewResponse Calculation (ALDA)
NMR
H-NMR spectrum with spin-spin coupling
Start AMSinput and copy the molecule
Setting up the NMR calculation
Results of your calculations
Logfile: AMStail
View the
1
H-NMR spectrum
Average chemical shifts and couplings for equivalent atoms
Comparison of calculated and experimental spectrum
Spectrum overlap
NMR shifts with relativistic DFT
Scalar relativistic & spin-orbit coupling calculations of NMR chemical shifts
Geometry optimization and NMR chemical shifts for the H-X series
Run calculations for the other hydrogen halides
Vary the relativistic approach and density functional (XC)
Analyze multiple jobs with ADFreport
Analysis of NMR parameters with Localized Molecular Orbitals
Introduction
Step 1: Preparations
Step 2: Calculation Settings
Step 3: Running the Calculations
NMR Results
NLMO/NBO Analysis
Inspecting NLMOs
Further Reading
Electronic Structure, Model Hamiltonians
TlH (thallium hydride) Spin-Orbit Coupling
Prepare the molecule
Set calculation options
Run your calculation
Results of the calculation
TlH energy diagram
Visualization of spinors
Calculate the atomization energy including spin-orbit coupling
The Tl atom
The H atom
TlH atomization energy
Spin Coupling in Fe4S4 Cluster
Create the Fe
4
S
4
cubane model
Optimize the structure with ADF
Obtain the solution for the high-spin (HS) state of the cubane
Couple the spins in Fe
4
S
4
using the SpinFlip option
Coupling the spins using the ModifyStartPotential option
View the spin density of the broken symmetry (BS) solutions
QM/MM with polarizable force fields
DRF
QM/FQ
NiO and DFT+U
Step 1: amsinput
Step 2: Setup the system - NiO
Step 3: BP86 without Hubbard
Step 3a: Run the calculation
Step 3b: Checking the results
Step 4: Run the calculation - BP86+U
Step 4a: Run the calculation
Step 4b: Checking the results
Closing the band gap of a 2D semiconductor with an electric field
Create the MoS
2
monolayer
Analyze the DOS and band structure
Electron-hole transport
Fix the band gap
Applying an electric field
Analyzing the charge
Improving the accuracy
References
Benzene molecule in a magnetic field
Step 1: amsinput
Step 2: Setup the system - benzene
Step 3: Run the calculation
Step 4a: Magnetic current: vectors
Step 4b: Magnetic current: streamlines
Electronic Transport
Electronic transport in a carbon nanotube
Setting up the calculation
Run the calculation and visualize the results
Electronic transport in a 1D gold chain
Introduction
Creating the lead file
Gold chain transport calculation
CO on gold chain transport calculation
Gate and Bias potentials
Spin transport in Chromium wire
Au-(4,4’-bipyridine)-Au molecular junction
Instructions
Gate potential
Electron and hole mobilities in organic electronics: charge transfer integrals
Calculation of charge mobilities
Define the fragments for charge transfer
Transport properties and settings
Generalized Charge Transfer Integrals
Reorganization energies
Hopping rates from Marcus theory
Further considerations for charge mobilities
References
Band Structure and Effective Mass Tensors of Phosphorene
Effective Mass Tensors
Black Phosphorus and Phosphorene
Settings
Results
Optimized Structures
Band Gaps
Band Structures
Effective Masses
Analysis
Fragment Analysis
Ni(CO)
4
Build the Structure
Define fragments
Set up the fragment analysis run
Run the fragment analysis and view the results
PtCl
4
H
2
2-
Build the structure
Define fragments
Run the fragment analysis and view the results
CH
3
I
Set up the calculation
Prepared for bonding
Run the calculation
Energy Decomposition Analysis (EDA)
EDA with restricted fragments
Geometry Optimizations of NH
3
, BH
3
and H
3
N-BH
3
EDA: single-point calculation with molecular fragments
Bond energy, preparation energy, interaction energy
EDA Analysis
EDA with unrestricted fragments
Geometry Optimization
EDA
Analysis
Dispersion correction
EDA-NOCV: natural orbitals for chemical valence
1. Dative bonding
2. Electron-sharing bonding
3. Dative/Electron‐sharing bonding
EDA
EDA-NOCV Fischer‐type carbyne complex
EDA-NOCV Schrock‐type carbyne complex
QTAIM (Bader), localized orbitals and conceptual DFT
QTAIM analysis of an Adenine–Thymine base pair
Benzene QTAIM charge analysis and NBOs
Rationalizing a typical SN2 reaction using condensed Conceptual DFT descriptors
Visualization of densities, orbitals potentials, …
Step 1: Get Single-Point calculation results with ADF on Anthracene
Step 2: Details: Divergent and Rainbow Colormap, scalar range of field on isosurface
Step 3: Multi Isosurface
Step 4: Combining visualization techniques
Step 5: Play with lights
Step 6: Special fields
Fukui Functions and the Dual Descriptor
Step 1: Setting up the calculation
Step 2: The output
Step 3: Visualizing the Fukui functions and Dual Descriptor
Interacting Quantum Atoms (IQA)
Step 1: Build H2O
Step 2: Calculate all inter-atomic interactions in H2O
Step 3: Analyze the results
Step 4: Build PF
5
Step 5: Select two atoms (P and equatorial F) and calculate this specific interaction
Step 6: Analyze the results (a single P-Feq bond in PF
5
)
Step 7: Compare equatorial and axial P-F bonds
Periodic Energy Decomposition Analysis - PEDA
Set up the system - CO@MgO(100) (√2×√2)-R45°
Set up the PEDA calculation
Run the calculation check the results
Plot the deformation density with respect to the fragments
PEDA-NOCV - decomposing the orbital relaxation term
Setting up the System and the Calculation
Preparations for the PEDA-NOCV calculation
Save and run the calculation
Step 2: Checking the results
Step 3: Plotting NOCV orbitals and deformation densities
Step 3a: Plotting NOCV deformation densities
Step 3b: Plotting NOCV orbitals
PEDA-NOCV for Spin Unrestricted Calculations
Step 1: Start AMSinput
Step 2: Set up the system - Ethane
Step 3: Running the PEDA-NOCV calculation
Step 3a: Setting up the fragments
Step 3b: Details for the calculation
Step 3c: Enabling the PEDA-NOCV
Step 3d: Save and run the calculation
Step 4: Checking the results
Step 5: Plotting NOCV orbitals and deformation densities
Step 5a: Plotting NOCV deformation densities
Calculation of Band Structure and COOP of CsPbBr
3
with BAND
Step 1: Preparations
Step 2: Calculations
Step 3: Inspecting the Band Structure
Interpretation of Results
Periodic Energy Decomposition of the Tetrahydrofuran/Si(001) System
Model
Settings
PEDA Terms
NOCV Orbitals
Charge Displacement
Case 1: CT in closed-shell interacting fragments: Xe—AuF
1. Fragment Calculation
2. Density SCF
3. Generate CD function
Case 2: Dewar-Chatt-Duncanson bonding components in a transition metal complex (NOCV-CD)
1. Fragment Calculation
2. Visualize NOCV deformation densities
3. Generate a CUBE file
4. CD functions for the NOCV deformation densities
Case 3: Open-Shell CD in the HAT mechanism of the TauD-J intermediate
1. Unrestricted Calculations
2. Generate CUBE files
3. Obtain density differences
4: Generate the CD functions
References
COSMO-RS: Fluid Thermodynamics
COSMO result files
Step 1: Start AMSinput
Step 2: Create the molecule
Step 3: ADF COSMO result file
Step 4: Lowest Conformer
Step 5: Polymers
Step 6: MOPAC COSMO result file
Step 7: Fast Sigma: QSPR COSMO result file
Overview: parameters and analysis
Step 1: Start AMScrs
Step 2: Add Compounds
Step 3: Set pure compound parameters
Step 4: COSMO-RS, COSMO-SAC, and UNIFAC parameters
Step 5: Visualize the COSMO surface: AMSview
Step 6: Analysis: The sigma profile
Step 7: Analysis: The sigma potential
Overview: properties
Step 1: Start AMScrs
Step 2: Vapor pressure
Step 3: Boiling point
Step 4: Flash point
Step 5: Activity coefficients, Henry coefficients, Solvation free energies
Step 6: Partition coefficients (log P)
Step 7: Solubility
Solubility liquid in a solvent
Solubility solid in a solvent
Solubility gas in a solvent
Step 8: Binary mixtures VLE/LLE
Isothermal
Isothermal, input pure compound vapor pressure
Isothermal, miscibility gap, LLE
Isobaric
Step 9: Ternary mixtures VLE/LLE
Isothermal
Isobaric
Step 10: A composition line between solvents s1 and s2
Step 11: Pure Compound Properties
Step 12: Solvent Optimizations: Optimize Solubility
Step 13: Solvent Optimizations: Optimize Liquid-Liquid Extraction
The COSMO-RS compound database
Install and use the COSMO-RS compound database
Step 1: Install database
Step 2: Add or search compounds
Step 3: Set pure compound data
Step 4: Visualize the COSMO surface: AMSview
Octanol-Water partition coefficients (log P
OW
)
Henry’s law constants
Solubility of Vanillin in organic solvents
Binary mixture of Methanol and Hexane
Large infinite dilution activity coefficients in Water
Parametrization of ADF COSMO-RS: solvation energies, vapor pressures, partition coefficients
Table: Parametrization of COSMO-RS
COSMO-SAC 2013-ADF
Optimize solvents for LLE of Acetic acid and Water
pKa values
Empirical pKa calculation method
Relative pKa calculation method
Ionic Liquids
Using the ADF COSMO-RS ionic liquid database
Reparameterization of COSMO-RS for ionic liquids
References
Ionic liquid volumes and densities
References
Activity coefficient calculation
References
Henry’s law constants
References
Gas solubility and selectivity in ionic liquids
References
VLE for systems containing ionic liquids
Polymers
The ADFCRS Polymer Database
Selecting/inputting database compounds
Inputting your own polymers (optional)
Method 1: Using ADF
Method 2: Using FastSigma to estimate a polymer’s sigma profile
Inputting necessary property values
Polymer/Average Molecular Weight
Density
Example polymer calculations
Activity coefficients
Vapor pressure of a mixture
Partition Coefficients (LogP)
Solubility in Pure Solvents
Binary Mixture and Flory-Huggins
\(\chi\)
COSMO-RS with multi-species components
Building multi-species compounds
Enthalpy and entropy corrections
Example multi-species calculations
Acetic acid dimerization
NaCl in Water
Using the UNIFAC program
Selecting/inputting compounds
Inputting property values
Calculations with the UNIFAC program
Vapor Pressure Mixture
Activity Coefficients
Partition Coefficients (LogP)
Solubility in Pure Solvents
Solubility in Mixture
Binary Mixture VLE/LLE
Ternary Mixture VLE/LLE
Common issues
Python scripting with COSMO-RS using the PLAMS library
Workflows and Automation
Python Scripting With PLAMS
First steps with PLAMS
Running a PLAMS script
Molecule
Settings class
Creating and running the Job
Results
Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry
Step 1: Create and pre-optimize your molecule
Step 2: Set up a single ADF calculation
Step 3: Set up a batch of ADF jobs
Step 4: Run your set of ADF jobs
Step 5: Analyze results of several calculations at once
Multiple molecules, conformers, multiple methods
Multiple molecules
Step 1: Set up methane and ethane in AMSinput
Step 2: H-NMR calculation
Conformers
Step 3: Set up propanoic acid in AMSinput
Step 4: Generate the conformers
Step 5: Refine the conformer geometries with ADF
Step 6: Calculate the IR spectrum
Step 7: Visualize the Boltzmann weighted IR spectrum
Step 8: H-NMR, UV/Vis
Multiple Methods
Step 9: Set up a series of calculations
Step 10: Run a series of calculations for a single molecule
Step 11: Create an SDF file, and Run a series of calculations for a set of molecules
Optimizing Performance
Parallel scalability of Elastic Tensor calculations
Setting up the job
Measuring parallel scalability
Looking at the results
Parametrization
Force Field editing with AMStrain
Load a force field into AMStrain
Inspect the parameters
Edit the parameters
Training sets for ReaxFF Reparametrization
Co.ff
Weighting of individual entries
General energies, Cluster models and the Co2 dimer
Description of crystalline phases
Description of Co-surfaces
Adatoms
Vacancies and defects
Elastic strain moduli
Reparametrizing ReaxFF with the CMA-ES optimizer
Overview of the workflow
Generating reference data
Introduction
Preparation
Preparation: Set up a DFTB3 preset
Optimized geometries
PES/Bond Scans
Conformers
Transition states / Trajectory snapshots
Before you continue…
Preparing the training data
Assigning weights
Splitting the training data
How to run the optimizer
How to monitor a running optimization
How to change optimizer settings
How to cross-validate a fitted force field
Running the optimizer
Errors and Cross-validation
Refine the training set
External Programs: QE and VASP
Geometry and Lattice Optimization
Step 1: Start AMSinput
Step 2: Set up the system - Silicon
Step 3: Setting up the calculation
Step 4: Running your job
Step 5: Checking the results
Magnetism, Band Structure and pDOS
Step 1: Start AMSinput
Step 2: Set up the system - Iron supercell
Step 3: Set up the anti-ferromagnetic iron calculation
Step 4: Set up the ferromagnetic iron calculation
Step 5: Run the calculations
Step 6: Examine the results
KFBrowser
Output
AMSbandstructure
AMSview
TiO
2
surface relaxation
Step 1: Check the VASP installation
Step 2: Locate the POTCAR library
Step 3: Set up the system - a TiO
2
(001) slab
Step 4: Set the VASP settings
Step 5: Set the AMS settings
Step 6: Run your job
Tutorials
Documentation
/
Tutorials
/
Workflows and Automation
Workflows and Automation
¶
Python Scripting With PLAMS
Generating a batch of jobs and collecting results: Basis Set Effects for NH3 Geometry
Multiple molecules, conformers, multiple methods