Data : A collection for sharing

This is a collection of data made available for sharing. Should you use any of these data, please make sure you make the required citations. Usually this will be indicated, but if in doubt, please contact me.

Geometry format

All dimer/complex geometries are provided in angle-axis format.

• - The molecular geometries are provided in a reference state. - One molecule will be kept fixed.

  - The other will be rotated by angle $\alpha$ about axis ${\bf N} = (N_x, N_y, N_z)$ and translated by ${\bf R} = (R_x, R_y, R_z)$.

UNITS

Units used are indicated but will usually be:

• - DEGREES - BOHR - KJ/MOL

File formats

The geometry files will be in the format:

Geometry file

  INDEX    Rx     Ry     Rz      ALPHA      Nx     Ny     Nz

The CamCASP energies will be in a gzipped ASCII file with data in labeled columns. This file will be in the following form:

Energy file form

TITLE Energy scan of MOL-A by MOL-B
TITLE Basis sadlej and type MC+ : Midbonds 3s2p1d and type weighted
TITLE DeltaHF calculated in the sadlej DC+ basis
MOL-A pyridine1
MOL-B pyridine2
POINTS 500
ENERGY-UNITS KJ/MOL
LENGTH-UNITS BOHR
ANGLE-UNITS DEGREE
LABELS  INDEX            Rx            Ry            Rz         alpha            Nx            Ny            Nz      E(1)elst       E(2)ind      E(2)disp      E(1)exch     E(2)exind    E(2)exdisp     TotOverlap     Elst-Asymp   Ind2-Asymp    Disp-Asymp    Delta
         1  -5.870040E-01  3.957260E+00  9.016280E+00  1.227930E+02 -9.097780E-01 -1.008600E-01  4.026560E-01  1.087500E-01 -2.364920E+00 -9.875980E+00  4.871440E+00       1.13405       0.63424       0.0E+00       0.0E+00       0.0E+00       0.0E+00       -0.201356
...
...
       500   1.935780E+00  4.367050E+00  8.472710E+00  1.650890E+02 -1.858110E-01 -2.620680E-01  9.469920E-01  8.325110E-01 -1.677643E+00 -8.532201E+00  3.274940E+00  8.059500E-01  4.565130E-01       0.0E+00       0.0E+00       0.0E+00       0.0E+00       -0.117808
END
END-FILE

As can be seen, the dimer angle-axis information is included in the first seven columns, after which follows energies:

• - E(1)elst : First-order electrostatic energy - E(2)ind : Second-order induction energy - E(2)disp : Second-order dispersion energy

  - E(1)exch : First-order exchange energy (in older calculations this may be in the $S^2$ approximation.) - E(2)exind : Second-order exchange-induction energy (As of CamCASP 5.8 this is calculated using the $S^2$ approximation.) - E(2)exdisp : Second-order exchange-dispersion energy (also in the $S^2$ approximation.) This energy component is calculated with the un-coupled response kernel and the coupled value is obtained by scaling. - Delta : The $\delta^{\rm HF}$ correction for effects beyond second-order in the interaction operator. - The other columns refer to energies from the multipole expansions and will not be included here.

As can be seen, the preamble to the energy file includes information about the system, units, number of data points, and type of calculation.

pyridine dimer

• SAPT(DFT) interaction energies

• Molecular properties

water dimer

• SAPT(DFT) interaction energies
• Molecular properties

methane dimer

• SAPT(DFT) interaction energies

• Molecular properties

methane..water complex

• SAPT(DFT) interaction energies
• Molecular properties

benzene dimer

• SAPT(DFT) interaction energies
• Molecular properties

thiophene dimer

• SAPT(DFT) interaction energies
• Molecular properties