#acl +All:read apw185:read,write,delete Known:read All: <> = Formamide: Orient Display : Make Reference = Commands to read in a grid (with possible values), and use a multipole model to calculate new reference energies on the grid and save the results to a new grid. {{{ ! ORIENT display commands UNITS BOHR Parameters Sites 13 polarizable 11 S-functions 50000 Alphas 50000 Parameter-sets 50000 Pairs 100000 End Types C Z 6 O Z 8 N Z 7 H1 Z 1 H2 Z 1 H3 Z 1 End Molecule formamide at 0.0 0.0 0.0 #include formamide_aQZ_B+DF_z0.1_aQZset2_L4.mom End Edit formamide Bonds Auto Limit rank 4 for H1 H2 H3 Limit rank 4 for C O N End Units Bohr kJ/mol ! This is a probe of the induction energy Atom X at 0.0 0.0 0.0 rank 0 Q00 = 1.0 End Display energy Title "formamide...Q 1.0 elst " Molecule formamide Import formamide_1.00E-03_iso_aQZ_Q.elst no values Colour-map 0 210 0.25 1 6 240 0.75 1 12 300 1.0 0 18 360 0.75 1 24 390 0.25 1 End Viewport 08 Colour-scale min -200 max +200 top +200 Probe X Ball-and-stick ! * Uncomment the following line for the grid: Write HCONH2_0.001iso_ISA_L4L4_ref.grid with values End Finish }}} The output looks like: {{{ $ orient < HCONH2_display_make_ref.ornt ORIENT version 4.8.15 29 May 2014 by Anthony Stone with contributions from Andreas Dullweber, Ola Engkvist, Elena Fraschini, Matt Hodges, Andy Meredith, David Nutt, Paul Popelier and David Wales Starting at 19:3:55 on 3 Mar 2015 Parameters for this version: Maximum rank of multipole moments: 5 Maximum rank of polarizabilities: 4 Values of settable parameters: Maximum number of molecules: 5 Maximum number of sites: 13 Maximum number of polarizable sites: 11 Maximum number of polarizability matrices 50000 Maximum number of geometrical parameters: 1500 Maximum number of site types: 20 Maximum number of site pairs: 100000 Maximum number of pair interaction terms: 50000 Maximum number of S functions: 50000 Maximum number of layers: 0 Maximum number of energy points in a fit 500 Maximum number of fitting parameters 32 Molecule 1 (Site 1): formamide Origin position (cartesian) 0.00000 0.00000 0.00000 Site 2: C Type C Position (cartesian) 0.73690 -0.29016 0.00000 Charge 0.64356 Dipole 0.00000 -0.09306 0.03873 Quadrupole -0.06796 0.00000 0.00000 -0.13749 -0.10625 Octopole 0.00000 -0.01702 -0.48492 0.00000 -0.00000 1.38765 -0.27281 Hexadecapole -0.07530 0.00000 0.00000 0.13149 0.08081 0.00000 0.00000 0.08189 -1.17536 Site 3: O Type O Position (cartesian) -0.41966 -2.26421 0.00000 Charge -0.56559 Dipole 0.00000 -0.03572 -0.02042 Quadrupole 0.07862 0.00000 0.00000 -0.12181 -0.03136 Octopole 0.00000 -0.16125 -0.12952 0.00000 0.00000 0.63904 -0.24043 Hexadecapole 0.01332 0.00000 0.00000 0.04404 -0.07844 0.00000 0.00000 0.25119 0.20101 Site 4: N Type N Position (cartesian) -0.33762 2.03824 0.00000 Charge -0.82493 Dipole 0.00000 -0.01381 -0.06214 Quadrupole -0.26485 0.00000 0.00000 -0.00542 0.09796 Octopole -0.00000 0.10910 -1.05671 0.00000 0.00000 1.34978 -0.45943 Hexadecapole -0.48398 0.00000 0.00000 -0.53102 -0.52711 0.00000 0.00000 0.29932 0.14084 Site 5: H1 Type H1 Position (cartesian) 2.82093 -0.20596 0.00000 Charge -0.00164 Dipole 0.00000 0.07754 -0.00703 Quadrupole -0.00186 0.00000 0.00000 -0.09899 -0.04638 Octopole 0.00000 -0.20963 -0.01241 0.00000 0.00000 0.15033 0.03406 Hexadecapole -0.17061 0.00000 0.00000 0.15071 -0.02545 0.00000 0.00000 -0.07525 0.01459 Site 6: H2 Type H2 Position (cartesian) -2.23333 2.19618 0.00000 Charge 0.38274 Dipole 0.00000 -0.02822 -0.00655 Quadrupole 0.01538 0.00000 0.00000 -0.02457 -0.00746 Octopole 0.00000 0.16560 -0.08650 0.00000 0.00000 -0.11650 0.02862 Hexadecapole -0.16164 0.00000 0.00000 0.06118 -0.09339 0.00000 0.00000 0.00248 -0.00515 Site 7: H3 Type H3 Position (cartesian) 0.72279 3.61139 0.00000 Charge 0.36586 Dipole 0.00000 0.02750 0.01347 Quadrupole 0.01816 0.00000 0.00000 0.01405 0.00626 Octopole 0.00000 -0.06739 -0.15810 0.00000 0.00000 -0.09847 0.02978 Hexadecapole -0.14314 0.00000 0.00000 -0.07591 0.10498 0.00000 0.00000 0.01642 -0.00238 Molecule 2 (Site 8): X Origin position (cartesian) 0.00000 0.00000 0.00000 Charge 1.00000 Preparing display: formamide...Q 1.0 elst Importing grid from file formamide_1.00E-03_iso_aQZ_Q.elst 4704 points and 9404 triangles read from file formamide_1.00E-03_iso_aQZ_Q.elst Displaying calculated values Minimum energy = -183.60033 kJ/mol Maximum energy = 201.16431 kJ/mol Colour scale: bottom -200.00000 kJ/mol top 200.00000 kJ/mol 4704 points, 9404 triangles 4704 points and values and 9404 triangles written to file HCONH2_0.001iso_ISA_!L4L4_ref.grid }}} and the new grid file ''HCONH2_0.001iso_ISA_!L4L4_ref.grid'' looks like (in part): {{{ 4704 9404 ! Positions in bohr ! nominal grid spacing .500 bohr ! Values in kJ/mol -4.50000000 1.80000000 -0.00693860 153.85647405 -4.50032040 1.80000000 0.00000000 153.81636319 -4.50000000 1.79864540 0.00000000 153.78301084 -4.50000000 1.80000000 0.00693860 153.85647405 -4.50000000 2.10000000 -0.50687010 156.35695205 -4.52896300 2.10000000 -0.30000000 159.17456107 ... ... 5.20149310 0.60000000 0.00000000 80.51848126 5.19170880 0.60000000 0.30000000 79.82788698 5.16085480 0.60000000 0.60000000 77.85197993 5.10435100 0.60000000 0.90000000 74.85116279 5.12012260 0.90000000 -0.30000000 80.34083840 5.13206370 0.90000000 0.00000000 80.91738914 5.12012260 0.90000000 0.30000000 80.34083840 1 2 3 2 4 3 5 6 7 1 7 6 1 6 2 2 6 8 ... }}}