#acl +All:read apw185:read,write,delete Known:read All: <> [[AJMPublic/potentials/methane|Back to Methane Potentials page]] = Methane: Isotropic model = Summary: 1. ISA charge model for electrostatics. No damping. 1. L1, isotropic undamped polarization model. 1. $C_{6}$, isotropic damped dispersion model. 1. Isotropic exchange-repulsion terms only. Units: Atomic Units == Citations == * A. J. Misquitta & A. J. Stone, //Ab initio atom–atom potentials using CamCASP: Theory// == Geometry and charges == Source: BS-ISA, A+DF $\zeta=0.1$ aug-cc-pVTZ main basis with aQZ/set2 aux basis. PBE0/AC. CamCASP 5.8. [[attachment:CH4-ISA.mom]] {{{ ! Based on DF-type : ISA C 0.00000000 0.00000000 0.00000000 Type C Rank 0 -0.413530 H1 0.00000000 2.07703578 0.00000000 Type H Rank 0 0.103598 H2 1.69589261 -0.69234525 0.97912406 Type H Rank 0 0.103383 H3 -1.69589261 -0.69234525 0.97912406 Type H Rank 0 0.103383 H4 0.00000000 -0.69234525 -1.95824810 Type H Rank 0 0.103166 }}} == Polarizability == Source: Averaged terms taken from WSM L3,aniso. Main basis: d-aug-cc-pVTZ; Aux-basis: aug-cc-pVQZ. PBE0/AC with ALDA+CHF kernel. CamCASP 5.8. [[attachment:CH4-averaged.pol]] {{{ # Static polarizabilities C C 0.000 0.0000000 0.0000000 0.0000000 0.000 5.8092410 0.0000000 0.0000000 0.000 0.0000000 5.8092410 0.0000000 0.000 0.0000000 0.0000000 5.8092410 H1 H1 0.000 0.0000000 0.0000000 0.0000000 0.000 2.9408067 0.0000000 0.0000000 0.000 0.0000000 2.9408067 0.0000000 0.000 0.0000000 0.0000000 2.9408067 H2 H2 0.000 0.0000000 0.0000000 0.0000000 0.000 2.9408067 0.0000000 0.0000000 0.000 0.0000000 2.9408067 0.0000000 0.000 0.0000000 0.0000000 2.9408067 H3 H3 0.000 0.0000000 0.0000000 0.0000000 0.000 2.9408067 0.0000000 0.0000000 0.000 0.0000000 2.9408067 0.0000000 0.000 0.0000000 0.0000000 2.9408067 H4 H4 0.000 0.0000000 0.0000000 0.0000000 0.000 2.9408067 0.0000000 0.0000000 0.000 0.0000000 2.9408067 0.0000000 0.000 0.0000000 0.0000000 2.9408067 }}} == Potential & Damping == Coefficients fitted using Orient. Tang-Toennies damping. Single dispersion damping coefficient, no induction damping. [[attachment:CH4-iso-noscale.pot]] {{{ C C rho alpha 00 00 0 6.385765 1.821834 END C H rho alpha 00 00 0 4.843003 1.709089 END H H rho alpha 00 00 0 4.264730 1.610623 END ! Damping Induction DAMPING OFF Dispersion damping Factor 1.93 ! Dispersion C C C6 00 00 0 22.07923 END C H C6 00 00 0 10.09522 END H H C6 00 00 0 4.87260 END }}} == Sample Orient command file == You will need the above files present in the directory as they are '''included''' into this Orient file. Orient version: 4.7/4.8 [[attachment:CH4_2-iso-noscale.ornt]] {{{ UNITS BOHR Parameters Sites 100 polarizable 100 S-functions 50000 Alphas 50000 Parameter-sets 50000 Pairs 100000 Molecules 10 End Types C Z 6 H Z 1 End Variables Rx 10.0 B Ry 0.0 B Rz 0.0 B alpha 0.0 D Nx 0.0 Ny 0.0 Nz 1.0 Index 0 End Molecule CH4_A at 0 0 0 rotated by 0 about 0 0 1 #include CH4-ISA.mom End Polarizabilities for CH4_A Read rank 1 #include CH4-averaged.pol End Limit rank 1 for C H1 H2 H3 H4 End Molecule CH4_B at Rx Ry Rz rotated by alpha about Nx Ny Nz #include CH4-ISA.mom End Polarizabilities for CH4_B Read rank 1 #include CH4-averaged.pol End Limit rank 1 for C H1 H2 H3 H4 End Pairs #include ./CH4-iso-noscale.pot End Units Bohr kJ/mol Switch Induce On Iterate On Options Induction Iterations 100 Convergence 1e-12 End Units Bohr kJ/mol Comment "Energy calculation" Energy Table Format e15.7 Print es er ind disp total Variables Index Rx Ry Rz alpha Nx Ny Nz 2 0.00 -4.20 0.00 180 1.000 0.000 0.000 3 0.00 -4.90 0.00 180 1.000 0.000 0.000 4 0.00 -5.60 0.00 180 1.000 0.000 0.000 5 0.00 -6.30 0.00 180 1.000 0.000 0.000 6 0.00 -6.65 0.00 180 1.000 0.000 0.000 7 0.00 -7.00 0.00 180 1.000 0.000 0.000 8 0.00 -7.35 0.00 180 1.000 0.000 0.000 9 0.00 -7.70 0.00 180 1.000 0.000 0.000 10 0.00 -8.40 0.00 180 1.000 0.000 0.000 11 0.00 -9.10 0.00 180 1.000 0.000 0.000 12 0.00 -9.80 0.00 180 1.000 0.000 0.000 End Finish }}} Output should end with [[attachment:end of output]] {{{ Rx Ry Rz alpha Nx Ny Nz Index es er ind disp total 2.00000 0.00000 -4.20000 0.00000 180.00000 1.00000 0.00000 0.00000 1.852709 270.656528 -0.419132 -60.450602 211.639503 3.00000 0.00000 -4.90000 0.00000 180.00000 1.00000 0.00000 0.00000 0.856593 86.890807 -0.131608 -30.904873 56.710918 4.00000 0.00000 -5.60000 0.00000 180.00000 1.00000 0.00000 0.00000 0.419628 27.785414 -0.045079 -15.948023 12.211940 5.00000 0.00000 -6.30000 0.00000 180.00000 1.00000 0.00000 0.00000 0.216730 8.862980 -0.016705 -8.440580 0.622426 6.00000 0.00000 -6.65000 0.00000 180.00000 1.00000 0.00000 0.00000 0.158628 5.002940 -0.010451 -6.218482 -1.067364 7.00000 0.00000 -7.00000 0.00000 180.00000 1.00000 0.00000 0.00000 0.117429 2.823483 -0.006652 -4.624501 -1.690240 8.00000 0.00000 -7.35000 0.00000 180.00000 1.00000 0.00000 0.00000 0.087870 1.593318 -0.004303 -3.472697 -1.795812 9.00000 0.00000 -7.70000 0.00000 180.00000 1.00000 0.00000 0.00000 0.066424 0.899110 -0.002827 -2.633554 -1.670847 10.00000 0.00000 -8.40000 0.00000 180.00000 1.00000 0.00000 0.00000 0.039048 0.286367 -0.001274 -1.559318 -1.235177 11.00000 0.00000 -9.10000 0.00000 180.00000 1.00000 0.00000 0.00000 0.023758 0.091261 -0.000605 -0.958023 -0.843608 12.00000 0.00000 -9.80000 0.00000 180.00000 1.00000 0.00000 0.00000 0.014907 0.029108 -0.000302 -0.608855 -0.565141 }}}