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
FinishThe 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.gridand 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
...