<> = 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: [[attachment: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: [[attachment: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 == * [[AJMPublic/data/pyridine/saptdft|SAPT(DFT) interaction energies]] * Molecular properties == water dimer == * SAPT(DFT) interaction energies * Molecular properties == methane dimer == * [[AJMPublic/data/methane-dimer/saptdft|SAPT(DFT) interaction energies]] * [[AJMPublic/data/methane/properties|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