## page was renamed from AJMGrpOnly/potentials/pyridine-model2 #acl +All:read apw185:read,write,delete Known:read All: <> [[AJMPublic/potentials|Back to Main Potential page]] = Pyridine : Model(2) = Summary: 1. L4 ISA-DMA model for electrostatics. No damping. 1. L1, anisotropic damped polarization model 1. $C_{12}$, isotropic damped dispersion model 1. Born-Mayer: Anisotropic 22c term on N, isotropic terms on other atoms. 1. Local axis system for local polarizabilities and short-range anisotropy. Units: Atomic Units == Citations == * A. J. Misquitta & A. J. Stone, //Ab initio atom–atom potentials using CamCASP: Theory// * A. J. Misquitta & A. J. Stone, //Ab initio atom–atom potentials using CamCASP: Application to pyridine// == Geometry and multipoles == Source: BS-ISA, A+DF $\zeta=0.1$ d-aug-cc-pVTZ main basis with aQZ/set2 aux basis. PBE0/AC. CamCASP 5.8. [[attachment:pyr.mom]] {{{ ! Multipole moments for pyridine ! Based on DF-type : ISA H1 -3.87454677 2.40829326 0.00000000 Type H1 Rank 4 0.061471 0.000000 -0.050749 0.036166 -0.033021 0.000000 0.000000 -0.046058 0.050787 0.000000 0.192664 -0.108250 0.000000 0.000000 0.000098 0.062916 -0.185895 0.000000 0.000000 0.090360 -0.212359 0.000000 0.000000 -0.009016 0.017231 H2 -4.05745524 -2.27382980 0.00000000 Type H2 Rank 4 0.139293 0.000000 -0.035408 -0.018515 -0.014446 0.000000 0.000000 -0.038619 -0.057252 0.000000 0.206783 0.106450 0.000000 0.000000 -0.013135 -0.058056 -0.213268 0.000000 0.000000 0.120076 0.161027 0.000000 0.000000 -0.001913 0.001330 H3 0.00000000 -4.70080300 0.00000000 Type H3 Rank 4 0.097072 0.000000 0.000000 -0.049607 -0.027536 0.000000 0.000000 0.070457 0.000000 0.000000 -0.000003 0.231686 0.000000 0.000000 -0.000002 0.042166 -0.205392 0.000000 0.000000 -0.227994 0.000001 0.000000 0.000000 0.024111 -0.000007 H4 4.05745524 -2.27382980 0.00000000 Type H2 Rank 4 0.139293 0.000000 0.035413 -0.018518 -0.014447 0.000000 0.000000 -0.038618 0.057251 0.000000 -0.206778 0.106446 0.000000 0.000000 0.013136 -0.058050 -0.213274 0.000000 0.000000 0.120080 -0.161035 0.000000 0.000000 -0.001911 -0.001315 H5 3.87454677 2.40829326 0.00000000 Type H1 Rank 4 0.061469 0.000000 0.050756 0.036171 -0.033021 0.000000 0.000000 -0.046058 -0.050784 0.000000 -0.192662 -0.108244 0.000000 0.000000 -0.000097 0.062914 -0.185896 0.000000 0.000000 0.090361 0.212361 0.000000 0.000000 -0.009015 -0.017239 N 0.00000000 2.61319624 0.00000000 Type N Rank 4 -0.449971 0.000000 0.000001 -0.244265 0.045510 0.000000 0.000000 0.316527 0.000011 0.000000 0.000032 -0.504088 0.000000 0.000000 0.000004 1.475723 -0.382475 0.000000 0.000000 0.396937 0.000017 0.000000 0.000000 -0.831627 -0.000005 C1 -2.14372406 1.30476509 0.00000000 Type C1 Rank 4 0.228761 0.000000 0.130985 0.026047 -0.129155 0.000000 0.000000 0.019084 0.064717 0.000000 0.408435 0.163515 0.000000 0.000000 -0.058246 0.913013 -1.652743 0.000000 0.000000 -0.054676 0.500720 0.000000 0.000000 -0.031698 -0.726274 C2 -2.24974336 -1.31486189 0.00000000 Type C2 Rank 4 -0.268306 0.000000 0.053328 0.000501 -0.145870 0.000000 0.000000 0.043185 0.136925 0.000000 0.173628 0.017677 0.000000 0.000000 -0.180072 -0.354243 -0.910322 0.000000 0.000000 0.042759 -0.104278 0.000000 0.000000 -0.107168 0.564049 C3 0.00000000 -2.65300899 0.00000000 Type C3 Rank 4 0.030478 0.000000 0.000002 0.062223 -0.103883 0.000000 0.000000 -0.037043 -0.000025 0.000000 0.000072 0.289346 0.000000 0.000000 0.000034 0.842877 -1.365969 0.000000 0.000000 0.368386 -0.000090 0.000000 0.000000 1.137529 0.000040 C4 2.24974336 -1.31486189 0.00000000 Type C2 Rank 4 -0.268316 0.000000 -0.053314 0.000497 -0.145815 0.000000 0.000000 0.043213 -0.136935 0.000000 -0.173576 0.017727 0.000000 0.000000 0.180015 -0.354040 -0.910243 0.000000 0.000000 0.042858 0.104270 0.000000 0.000000 -0.107146 -0.564034 C5 2.14372406 1.30476509 0.00000000 Type C1 Rank 4 0.228755 0.000000 -0.130972 0.026056 -0.129109 0.000000 0.000000 0.019114 -0.064710 0.000000 -0.408369 0.163502 0.000000 0.000000 0.058243 0.912796 -1.652630 0.000000 0.000000 -0.054614 -0.500771 0.000000 0.000000 -0.031678 0.726285 }}} == Polarizability == Source: WSM L1,aniso. Main basis: d-aug-cc-pVTZ; Aux-basis: aug-cc-pVQZ. PBE0/AC with ALDA+CHF kernel. CamCASP 5.8. [[attachment:pyr.pol]] {{{ H1 H1 0.000 0.0000000 0.0000000 0.0000000 0.000 2.5912076 0.0000000 0.0000000 0.000 0.0000000 2.4174357 -.21103217 0.000 0.0000000 -.21103217 1.3029472 H2 H2 0.000 0.0000000 0.0000000 0.0000000 0.000 2.6925735 0.0000000 0.0000000 0.000 0.0000000 2.5777523 0.41135511E-01 0.000 0.0000000 0.41135511E-01 1.1770033 H3 H3 0.000 0.0000000 0.0000000 0.0000000 0.000 2.7065864 0.0000000 0.0000000 0.000 0.0000000 2.2771646 -.15684337E-01 0.000 0.0000000 -.15684337E-01 1.3412637 H4 H4 0.000 0.0000000 0.0000000 0.0000000 0.000 2.6925735 0.0000000 0.0000000 0.000 0.0000000 2.5777523 0.41135511E-01 0.000 0.0000000 0.41135511E-01 1.1770033 H5 H5 0.000 0.0000000 0.0000000 0.0000000 0.000 2.5912076 0.0000000 0.0000000 0.000 0.0000000 2.4174357 -.21103217 0.000 0.0000000 -.21103217 1.3029472 N N 0.000 0.0000000 0.0000000 0.0000000 0.000 6.2221535 0.0000000 0.0000000 0.000 0.0000000 6.7516302 0.13802428E-01 0.000 0.0000000 0.13802428E-01 11.651791 C1 C1 0.000 0.0000000 0.0000000 0.0000000 0.000 3.8791141 0.0000000 0.0000000 0.000 0.0000000 9.3525883 0.37846494 0.000 0.0000000 0.37846494 12.810529 C2 C2 0.000 0.0000000 0.0000000 0.0000000 0.000 4.1860735 0.0000000 0.0000000 0.000 0.0000000 8.4534346 -.48931039 0.000 0.0000000 -.48931039 13.112546 C3 C3 0.000 0.0000000 0.0000000 0.0000000 0.000 4.3090274 0.0000000 0.0000000 0.000 0.0000000 8.9490755 -.26286931E-01 0.000 0.0000000 -.26286931E-01 12.948933 C4 C4 0.000 0.0000000 0.0000000 0.0000000 0.000 4.1860735 0.0000000 0.0000000 0.000 0.0000000 8.4534346 -.48931039 0.000 0.0000000 -.48931039 13.112546 C5 C5 0.000 0.0000000 0.0000000 0.0000000 0.000 3.8791141 0.0000000 0.0000000 0.000 0.0000000 9.3525883 0.37846494 0.000 0.0000000 0.37846494 12.810529 }}} == Potential & Damping == Model(2) : Tang-Toennies damping. Single damping coeff for all sites. [[attachment:pyr2.pot]] {{{ ! Pair-Potential: Atom-Atom Potential ! Sites: ! H1 H2 H3 N C1 C2 C3 Induction damping factor 1.10 Dispersion damping factor 1.67 H1 H1 rho alpha C6 00 00 0 0.394786E+01 0.177997E+01 0.448105E+01 END H1 H2 rho alpha C6 00 00 0 0.376179E+01 0.191774E+01 0.407694E+01 END H1 H3 rho alpha C6 00 00 0 0.382937E+01 0.182891E+01 0.381680E+01 END H1 N rho alpha C6 C8 C10 00 00 0 0.488910E+01 0.174366E+01 0.105378E+02 0.252904E+03 0.538374E+03 00 22c 2 0.205790E+00 END H1 C1 rho alpha C6 C8 C10 00 00 0 0.480629E+01 0.188162E+01 0.773263E+01 0.769797E+02 0.541764E+04 END H1 C2 rho alpha C6 C8 C10 00 00 0 0.513647E+01 0.162292E+01 0.135163E+02 0.724434E+02 0.457665E+04 END H1 C3 rho alpha C6 C8 C10 00 00 0 0.492610E+01 0.172268E+01 0.959856E+01 0.161958E+03 0.497391E+04 END H2 H2 rho alpha C6 00 00 0 0.371781E+01 0.196639E+01 0.415540E+01 END H2 H3 rho alpha C6 00 00 0 0.377742E+01 0.193591E+01 0.333651E+01 END H2 N rho alpha C6 C8 C10 00 00 0 0.485744E+01 0.183299E+01 0.853819E+01 0.243885E+03 0.496249E+03 00 22c 2 0.205790E+00 END H2 C1 rho alpha C6 C8 C10 00 00 0 0.474331E+01 0.196229E+01 0.638469E+01 0.663836E+02 0.426547E+04 END H2 C2 rho alpha C6 C8 C10 00 00 0 0.502659E+01 0.168253E+01 0.876100E+01 0.635194E+02 0.403428E+04 END H2 C3 rho alpha C6 C8 C10 00 00 0 0.481795E+01 0.182366E+01 0.798210E+01 0.175730E+03 0.405142E+04 END H3 H3 rho alpha C6 00 00 0 0.376378E+01 0.194668E+01 0.174710E+01 END H3 N rho alpha C6 C8 C10 00 00 0 0.484778E+01 0.179289E+01 0.724472E+01 0.174668E+03 0.498458E+03 00 22c 2 0.205790E+00 END H3 C1 rho alpha C6 C8 C10 00 00 0 0.482841E+01 0.183679E+01 0.571091E+01 0.620377E+02 0.384384E+04 END H3 C2 rho alpha C6 C8 C10 00 00 0 0.504010E+01 0.168859E+01 0.739821E+01 0.582366E+02 0.348311E+04 END H3 C3 rho alpha C6 C8 C10 00 00 0 0.494206E+01 0.180145E+01 0.676252E+01 0.103698E+03 0.344700E+04 END N N rho alpha C6 C8 C10 C12 00 00 0 0.584131E+01 0.171522E+01 0.297936E+02 0.829404E+03 0.153754E+05 0.242754E+06 00 22c 2 0.205790E+00 22c 00 2 0.205790E+00 END N C1 rho alpha C6 C8 C10 C12 00 00 0 0.600011E+01 0.177155E+01 0.224609E+02 0.537574E+03 0.185949E+05 0.794630E+06 22c 00 2 0.205790E+00 END N C2 rho alpha C6 C8 C10 C12 00 00 0 0.599873E+01 0.174207E+01 0.317643E+02 0.628947E+03 0.176618E+05 0.738526E+06 22c 00 2 0.205790E+00 END N C3 rho alpha C6 C8 C10 C12 00 00 0 0.596467E+01 0.183082E+01 0.223980E+02 0.887641E+03 0.255117E+05 0.803352E+06 22c 00 2 0.205790E+00 END C1 C1 rho alpha C6 C8 C10 C12 00 00 0 0.592880E+01 0.179728E+01 0.962217E+01 0.364236E+03 0.195711E+05 0.748582E+06 END C1 C2 rho alpha C6 C8 C10 C12 00 00 0 0.607777E+01 0.168148E+01 0.120785E+02 0.362240E+03 0.171765E+05 0.736698E+06 END C1 C3 rho alpha C6 C8 C10 C12 00 00 0 0.593375E+01 0.183347E+01 0.169526E+02 0.607732E+03 0.290211E+05 0.212523E+06 END C2 C2 rho alpha C6 C8 C10 C12 00 00 0 0.628327E+01 0.160242E+01 0.283093E+02 0.433594E+03 0.285614E+05 0.734451E+06 END C2 C3 rho alpha C6 C8 C10 C12 00 00 0 0.621315E+01 0.170194E+01 0.241912E+02 0.711370E+03 0.311792E+05 0.169183E+06 END C3 C3 rho alpha C6 C8 C10 C12 00 00 0 0.596151E+01 0.183242E+01 0.227633E+02 0.980233E+03 0.438279E+05 0.116035E+07 END }}} == Axis file == The local, anisotropic polarizabilities and the short-range 22c anisotropy on the nitrogen atom are defined in the local axis frame defined as follows: [[attachment:pyr.axes]] {{{ Axes N x from C3 to N y from N to C1 C1 x from C1 to H1 y from C1 to C2 H1 x from C1 to H1 y from C1 to C2 C5 x from C5 to H5 y from C5 to C4 H5 x from C5 to H5 y from C5 to C4 C2 x from C2 to H2 y from C2 to C3 H2 x from C2 to H2 y from C2 to C3 C4 x from C4 to H4 y from C4 to C3 H4 x from C4 to H4 y from C4 to C3 C3 x from C3 to H3 y from C3 to C4 H3 x from C3 to H3 y from C3 to C4 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:pyridine_model2.ornt]] {{{ UNITS BOHR Parameters Sites 100 polarizable 100 S-functions 50000 Alphas 50000 Parameter-sets 50000 Pairs 100000 Molecules 10 End Types H1 Z 1 H2 Z 1 H3 Z 1 H4 Z 1 H5 Z 1 N Z 7 C1 Z 6 C2 Z 6 C3 Z 6 C4 Z 6 C5 Z 6 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 pyr1 at 0.0 0.0 0.0 rotated by 0.0 about 0.0 0.0 1.0 #include ./pyr.mom End Edit pyr1 Limit rank 4 for H1 H2 H3 H4 H5 N C1 C2 C3 C4 C5 #include ./pyr.axes End Polarizabilities for pyr1 ! Assumed that the pols are in the local-axes ! So they are read after axes are defined Read rank 1 #include ./pyr.pol End Limit rank 1 for +++ H1 H2 H3 H4 H5 N C1 C2 C3 C4 +++ C5 End Molecule pyr2 at Rx Ry Rz ROTATED BY alpha ABOUT Nx Ny Nz #include ./pyr.mom End Edit pyr2 Limit rank 4 for H1 H2 H3 H4 H5 N C1 C2 C3 C4 C5 #include ./pyr.axes End Polarizabilities for pyr2 ! Assumed that the pols are in the local-axes ! So they are read after axes are defined Read rank 1 #include ./pyr.pol End Limit rank 1 for +++ H1 H2 H3 H4 H5 N C1 C2 C3 C4 +++ C5 End Pairs #include ./pyr2.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 ! Configs read from file : Min-1-Hb1.geom ! Minimum 12, energy = -16.148904 KJ/MOL ! R-scalings 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.20 1.40 ! UNITS BOHR DEGREE KJ/MOL 1 -4.62746800 7.42808480 -0.00000080 179.99990900 -0.00000100 -0.00000200 -1.00000000 2 -4.91668475 7.89234010 -0.00000085 179.99990900 -0.00000100 -0.00000200 -1.00000000 3 -5.20590150 8.35659540 -0.00000090 179.99990900 -0.00000100 -0.00000200 -1.00000000 4 -5.49511825 8.82085070 -0.00000095 179.99990900 -0.00000100 -0.00000200 -1.00000000 5 -5.78433500 9.28510600 -0.00000100 179.99990900 -0.00000100 -0.00000200 -1.00000000 6 -6.07355175 9.74936130 -0.00000105 179.99990900 -0.00000100 -0.00000200 -1.00000000 7 -6.36276850 10.21361660 -0.00000110 179.99990900 -0.00000100 -0.00000200 -1.00000000 8 -6.94120200 11.14212720 -0.00000120 179.99990900 -0.00000100 -0.00000200 -1.00000000 9 -8.09806900 12.99914840 -0.00000140 179.99990900 -0.00000100 -0.00000200 -1.00000000 End Finish }}} Output should end with [[attachment:end of output]] {{{ Energy calculation Rx Ry Rz alpha Nx Ny Nz Index es er ind disp total 1.00000 -4.62747 7.42808 -0.00000 179.99991 -0.00000 -0.00000 -1.00000 -0.9109696E+02 0.6043493E+03 -0.1891100E+02 -0.1176523E+03 0.3766890E+03 2.00000 -4.91668 7.89234 -0.00000 179.99991 -0.00000 -0.00000 -1.00000 -0.4978455E+02 0.2389927E+03 -0.1097381E+02 -0.7045574E+02 0.1077786E+03 3.00000 -5.20590 8.35660 -0.00000 179.99991 -0.00000 -0.00000 -1.00000 -0.3005944E+02 0.9438131E+02 -0.6357841E+01 -0.4219457E+02 0.1576946E+02 4.00000 -5.49512 8.82085 -0.00000 179.99991 -0.00000 -0.00000 -1.00000 -0.1925548E+02 0.3726416E+02 -0.3720947E+01 -0.2548229E+02 -0.1119455E+02 5.00000 -5.78433 9.28511 -0.00000 179.99991 -0.00000 -0.00000 -1.00000 -0.1282351E+02 0.1471455E+02 -0.2218046E+01 -0.1561359E+02 -0.1594059E+02 6.00000 -6.07355 9.74936 -0.00000 179.99991 -0.00000 -0.00000 -1.00000 -0.8783222E+01 0.5810613E+01 -0.1354630E+01 -0.9749178E+01 -0.1407642E+02 7.00000 -6.36277 10.21362 -0.00000 179.99991 -0.00000 -0.00000 -1.00000 -0.6147458E+01 0.2294003E+01 -0.8507924E+00 -0.6222428E+01 -0.1092668E+02 8.00000 -6.94120 11.14213 -0.00000 179.99991 -0.00000 -0.00000 -1.00000 -0.3160826E+01 0.3567958E+00 -0.3668877E+00 -0.2724273E+01 -0.5895191E+01 9.00000 -8.09807 12.99915 -0.00000 179.99991 -0.00000 -0.00000 -1.00000 -0.9375720E+00 0.8500353E-02 -0.9411177E-01 -0.6917027E+00 -0.1714886E+01 }}}