Which settings should I use with ADF?
(versions 2013.01 onwards, see below for older versions) This depends entirely on the type of calculation that you do. However, for a geometry optimization (including TransitionState search, LinearTransit, IRC, etc.) it is best to keep the integration accuracy constant (which is the default from 2013 on). Likewise, in my experience, it is best to also keep the SCF convergence criterium fixed, and regulate the SDIIS. This is especially true when including solvent effects through COSMO.

From 2013.01 the default grid has changed to Becke's integration scheme (BeckeInteg keyword). The quality of the grid depends on how accurate you want your results. I.e. when you want to converge to 1.0e-4, you should have at least "Quality Normal", and when you want to go to 1.0e-6, you will probably need at least "Quality VeryGood".

For SSB-D, S12g and S12h, one should always use:
BeckeGrid
 Quality VeryGood
End
For MVS and SCAN, one should use:
BeckeGrid
 Quality Good
 RadialGridBoost 5
End
Summary in general: (see below for older versions of ADF)
BeckeInteg
BeckeGrid
 Quality Normal
End
Geometry
 converge 1.0e-4
End
SCF
 converge 1.0e-6 1.0e-5
 DIIS ok=0.01
 Iterations 99
 Mix 0.20
! for TM-complexes: Mix 0.15 0.10
End
Occupations SmearQ=0.0
! AnalyticalFreq
!  test COSMO
! End
! ScanFreq -10000 10
! Basis
!  type TZ2P
!  core SMALL
!  createoutput NONE
! End
! XC
!  GGA S12g
! End
(versions before 2013.01) This depends entirely on the type of calculation that you do. However, for a geometry optimization (including TransitionState search, LinearTransit, IRC, etc.) it is best to keep the integration accuracy (ACCINT) constant (ACCINT is the value that you specify with the INTEGRATION keyword). Likewise, in my experience, it is best to also keep the SCF convergence criterium fixed, and regulate the SDIIS. This is especially true when including solvent effects through COSMO.

Moreover, the value of ACCINT should be at least one higher than the minusLog value of the gradmax, i.e. when you want to converge to 1.0e-4, you should have at least ACCINT 5.0, and when you want to go to 1.0e-5, you will probably need at least ACCINT 6.0.

In summary:
Integration 5.0 5.0
Geometry
 converge 1.0e-4
End
SCF
 converge 1.0e-6 1.0e-5
 DIIS ok=0.01
 Iterations 99
 Mix 0.20
! for TM-complexes: Mix 0.15 0.10
End
Occupations SmearQ=0.0
! AnalyticalFreq
!  test COSMO
! End
! ScanFreq -10000 10
! Basis
!  type TZ2P
!  core SMALL
!  createoutput NONE
! End
! XC
!  GGA PBE
!  Dispersion
! End
Which settings should I use with NWChem (for OPBE)?
The most simple one is the following:
start your-job-name
title "your-title"
geometry
! here your system
end
memory stack 1200 mb heap 100 mb global 600 mb
charge 0
basis "ao basis" spherical
 * library def2-qzvpd ! here your chosen basis
end
driver
  linopt 0
  tight
  eprec 1.0e-7
end
dft
  mult 1
  iterations 99
  convergence energy 1.0e-8 damp 90 nolevelshifting
  tolerances tight
  grid medium
  xc vwn_5 optx cpbe96 nonlocal
!  xc s12g
!  xc s12h
end
task dft optimize
task dft freq
How should I run CFOUR in parallel?

On my blog, I have reported in 2010 how I set up CFOUR to run in parallel:

Lately I have managed to get CFOUR working in parallel with the following options for the configuration script:

FC=ifort CC=gcc MPIFC=mpif90 ./configure --with-blas=blashc \
--enable-mpi=openmpi --with-mpirun="mpirun -np \$CFOUR_NUM_CORES" \
--with-exenodes="mpirun -np \$CFOUR_NUM_CORES"

The only thing that remains to be done is add the $CFOUR/bin directory to your PATH:

export PATH=$PATH:$CFOUR/bin

and set the CFOUR_NUM_CORES environment variable:

export CFOUR_NUM_CORES=`cat $PBS_NODEFILE|wc -l`

And this works, especially for larger systems.

NB. In the output it should say:

PARALLEL RUN STARTED ON 8 NODES.

and

parallel ececution on node 0 of 8

On 1 node, you can see the scale-up:

1 cpu
@CHECKOUT-I, Total execution time : 920.9800 seconds.
2 cpus
@CHECKOUT-I, Total execution time : 465.4900 seconds.
4 cpus
@CHECKOUT-I, Total execution time : 241.4300 seconds.
8 cpus
@CHECKOUT-I, Total execution time : 138.0800 seconds.
CompChem software in use
  • ADF website
    Program for performing DFT calculations using Slater type orbitals; good for QM/MM, QM/QM (with QUILD) and for (bio)inorganic compounds; see also ADF workshop
  • CFOUR website
    Program for CCSD(T), NMR, response calculations using analytical gradients
  • Dalton website
    Program for CCSD(T), NMR, response calculations
  • MOLCAS website
    Program for CASSCF, CASPT2 calculations, ANO basis sets
  • NWCHEM website
    Program for RHF, semi-empirical, MP2, (double-)hybrid DFT; interfaced (alfa-form) with QUILD for QM/QM calculations
  • ORCA website
    Program for RHF, semi-empirical, MP2, (double-)hybrid DFT; interfaced from within QUILD for QM/QM calculations
Online Chemistry information
  • CCCBDB website; Computational Chemistry Comparison and Benchmark DataBase
  • CCL website; Computational Chemistry (mailing-)List
  • WebElements website; atomic information for elements in Periodic System
  • STOs website; Slater Type Orbital basis sets
  • GTOs website; Gaussian Type Orbital basis set exchange
Where do I find the € symbol on my keyboard?

The Euro symbol (€) is obtained with:
Shift+Alt+2

How do I activate the ALL-CAPS on my iPhone/iPad?

Click twice VERY FAST on the Shift button.

How do I activate localhost in web browsers on El Capitan/Sierra?

sudo apachectl start

Find (new/old) books
I have used all of these sites at one point in (distant or near) history to buy books, and was happy with the service provided (no guarantee for the future!).

new second-hand
Travel info

Apps

  • Maps.Me: Offline maps for mobile devices (works as well in Japan and South-Korea)
  • 9292-OV: Up-to-date travel info Netherlands
  • BuienRadar: Up-to-date weather (RAIN) forecast
  • RACC InfoTransit: Up-to-date traffic (jams) information

Netherlands

  • 9292-OV: up-to-date info for trips by public transport
  • Route-planner: up-to-date info for trips by car
  • BuienRadar: Up-to-date weather (RAIN) forecast

International flights

  • SkyScanner: no-nonsense flight browser (allows Nearby Airports, Total flight time, etc.)
  • HipMunk: no-nonsense flight browser, ranks based on AGONY
  • FlightStats: Global flight tracker
  • Google Flights: Google flights browser
  • SeatGuru: check which seats to choose or to avoid

Trains

  • TGV_Europe: international fast trains in Europe
  • NS: trains in Netherlands (see 9292-OV above)
  • Renfe: trains in Spain (local and fast trains [AVANT luxury second-class, AVE first-class])