mem 60 gb ( CALCULATION OF VIBRATION ENERGIES FOR ABCD MOLECULE ) ( NH3, fitted to points PES ) ( 2014, EXAMPLE of J=0 ) KinOrder 6 (Max order in the kinetic energy expansion) PotOrder 8 (Max order in the potential energy expansion) Natoms 4 (Number of atoms) Nmodes 6 (Number of modes = 3*Natoms-6) (ACTIVE SPACE CUTOFFS:) PRIMITIVES Npolyads 34 (how many polyads we calculate) enercut 40000. (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 34 (how many polyads we calculate) enercut 100000. (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-2 sample_points 40 sample_attempts 500 symm_toler 1e-3 coeff_thresh 1e-16 model j=0 END verbose 4 DIAGONALIZER SYEV (syev-default, syevr - optional, nroots or uplimit can be given) end dstep 0.001,0.001,0.001,0.01,0.01,0.01 (finite difference element for each mode ) COORDS linear (type of the internal coordinates: linear or local) TRANSFORM R-S-DELTA ( xi(chi): normal, linear, r-s-delta, r-s-rho, r-alpha-tau, see molecule.f90) MOLTYPE XY3 (Identifying type of the Molecule (e.g. XY3)) MOLECULE NH3 (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF NON-RIGID (Reference configuarion: RIGID or NON-RIGID) SYMGROUP D3h(M) ZMAT N 0 0 0 0 14.00307401 H 1 0 0 0 1.00782505 H 1 2 0 0 1.00782505 H 1 2 3 1 1.00782505 end CHECK_POINT hamiltonian save external save contract save eigenfunc save matelem save extmatelem save END BASIS 0,'JKtau', Jrot 0 1,'numerov','linear', 'morse', range 0, 8, r 8, resc 4.0, points 2000, borders -0.4,2.0 1,'numerov','linear', 'morse', range 0, 8, r 8, resc 4.0, points 2000, borders -0.4,2.0 1,'numerov','linear', 'morse', range 0, 8, r 8, resc 4.0, points 2000, borders -0.4,2.0 2,'harmonic','linear', 'linear', range 0,34, r 2, resc 2.0, points 9000, borders -1.90,1.91 2,'harmonic','linear', 'linear', range 0,34, r 2, resc 2.0, points 9000, borders -1.90,1.92 3,'numerov','linear', 'linear', range 0,34, r 8, resc 1.0, points 1000, borders -55.0, 55.0 deg END EQUILIBRIUM re 0 1.0116 re 0 1.0116 re 0 1.0116 alphae 0 106.719 deg alphae 0 106.719 deg alphae 0 106.719 deg taue 0 0.385722379 end SPECPARAM beta 0 2.1500000 beta 0 2.1500000 beta 0 2.1500000 END POTEN NPARAM 305 POT_TYPE general (compile TROVE with pot_NH3_Roman.f90) COEFF list (powers or list) ve 9 0.00000000000000E+00 0.00000000000000E+00 fa1 0 0.00000000000000E+00 0.00000000000000E+00 fa2 9 0.32712744277759E+06 0.32884616280133E+06 fa3 8 -0.41750187852854E+06 -0.43816754388609E+06 fa4 7 0.10036997225204E+07 0.97998309541390E+06 fa5 6 -0.19513477700943E+07 -0.97586312031548E+06 fa6 5 0.28827658500897E+07 0.62291991451850E+06 fa7 0 0.00000000000000E+00 0.00000000000000E+00 fa8 0 0.12719371151952E+03 0.10817548514586E+03 f1a1 9 -0.35139031821417E+05 -0.35039757633047E+05 f2a1 9 0.40354975062775E+05 0.42341869603497E+05 f3a1 8 -0.31946400716389E+06 -0.27843583202030E+06 f4a1 7 0.14450727843703E+07 0.83136858149623E+06 f5a1 2 -0.30502303223751E+07 -0.23916993324235E+07 f6a1 0 0.00000000000000E+00 0.00000000000000E+00 f11 9 0.38520412810208E+05 0.38485776418187E+05 f1a11 8 -0.20226766246847E+05 -0.19543591066357E+05 f2a11 7 0.21135199970741E+05 -0.15779945582800E+05 f3a11 6 -0.29174640138675E+06 -0.15370773622343E+06 f4a11 5 0.83647200454039E+06 0.18743018125361E+07 f0a12 9 -0.45556756486194E+03 -0.55283796428462E+03 f1a12 8 0.63623969148401E+04 0.36439827979415E+04 f2a12 7 0.57322525198002E+05 0.96310503876420E+05 f3a12 6 -0.18622009079732E+06 -0.14117985169608E+06 f4a12 5 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-0.26087468144360E+05 -0.26087468144360E+05 f0a111123 3 0.52976001220000E+02 0.52976001220000E+02 f1a111123 2 0.34839407654000E+03 0.34839407654000E+03 f2a111123 1 -0.54134085147330E+05 -0.54134085147330E+05 f0 1 0.10000000000000E+01 0.10000000000000E+01 end DIPOLE rank 3 NPARAM 264 0 0 DMS_TYPE XY3_SYMMB (QZ-dms in A2E repres, expanded with sin/cos) COEFF list (powers or list) dstep 0.005 COORDS linear linear linear linear linear linear Order 6 6 6 parameters charge 0 0.00000000 nparamA 1 112.00000000 RhoE 0 90.00000000 RE14 0 1.01032000 beta 0 1.00000000 d0 4 4.56621083 f1a 8 -9.36438932 f2a 8 32.96400671 f3a 7 -80.82339377 f4a 1 91.52934266 f5a 0 0.00000000 f6a 0 0.00000000 f7a 0 0.00000000 f1a 8 -0.26803382 f1a1 7 -5.24006003 f2a1 6 49.80073884 f3a1 5 -205.26327590 f4a1 1 308.82022394 f5a1 0 0.00000000 f6a1 0 0.00000000 f0a11 8 0.19095616 f1a11 7 -6.83684850 f2a11 6 32.91957941 f3a11 2 -61.54016406 f4a11 0 0.00000000 f0a12 7 -1.32075031 f1a12 6 8.89793265 f2a12 5 -16.74603082 f3a12 0 0.00000000 f4a12 0 0.00000000 f0a14 6 -0.16279142 f1a14 5 3.72814534 f2a14 4 -11.79646157 f3a14 0 0.00000000 f4a14 0 0.00000000 f0a44 5 -0.58942127 f1a44 4 3.17438042 f2a44 0 0.00000000 f3a44 2 -15.52485631 f4a44 0 0.00000000 f0a111 4 -1.46509769 f1a111 3 2.72413533 f2a111 0 0.00000000 f3a111 0 0.00000000 f0a112 4 -0.36836346 f1a112 3 2.66188419 f2a112 0 0.00000000 f3a112 0 0.00000000 f0a114 1 -0.40496479 f1a114 1 6.46872939 f2a114 6 -32.65988507 f3a114 0 0.00000000 f0a123 4 -1.75400136 f1a123 3 9.13020014 f2a123 0 0.00000000 f3a123 0 0.00000000 f0a124 4 0.62816666 f1a124 3 1.94674667 f2a124 2 -7.38249853 f3a124 0 0.00000000 f0a144 4 0.09277087 f1a144 3 2.03150317 f2a144 2 -7.20738644 f3a144 0 0.00000000 f0a155 5 -0.22522596 f1a155 4 1.00894414 f2a155 4 -11.95331943 f3a155 0 0.00000000 f0a455 5 0.46031063 f1a455 4 8.47191043 f2a455 3 -30.43193372 f3a455 0 0.00000000 f0a1111 4 -0.68840781 f1a1111 0 0.00000000 f2a1111 0 0.00000000 f0a1112 4 -1.72240320 f1a1112 3 9.24077045 f2a1112 0 0.00000000 f0a1114 0 0.00000000 f1a1114 3 9.06932779 f2a1114 0 0.00000000 f0a1122 0 0.00000000 f1a1122 3 3.72705288 f2a1122 0 0.00000000 f0a1123 3 -0.88609260 f1a1123 0 0.00000000 f2a1123 0 0.00000000 f0a1124 3 1.00173526 f1a1124 2 -3.22432030 f2a1124 0 0.00000000 f0a1125 3 0.72260912 f1a1125 2 -3.66971995 f2a1125 0 0.00000000 f0a1144 3 -0.24677296 f1a1144 2 2.54157759 f2a1144 0 0.00000000 f0a1155 3 -0.84614401 f1a1155 0 0.00000000 f2a1155 0 0.00000000 f0a1244 2 0.12260292 f1a1244 3 -1.90027108 f2a1244 0 0.00000000 f0a1255 3 0.26514361 f1a1255 2 -4.40308056 f2a1255 0 0.00000000 f0a1444 4 0.08067096 f1a1444 3 0.26421581 f2a1444 0 0.00000000 f0a1455 3 0.26715485 f1a1455 2 -5.43983594 f2a1455 0 0.00000000 f0a4444 4 0.31001469 f1a4444 3 -5.85896655 f2a4444 0 0.00000000 nparam 1 149.00000000 RhoE 0 90.00000000 RE14 0 1.01032000 beta 0 1.00000000 F0A1 7 0.92188119 F1A1 6 -14.06001849 F2A1 5 69.26186036 F3A1 4 -230.90626922 F4A1 1 305.66375906 F0A4 7 0.51593115 F1A4 6 3.60708303 F2A4 5 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F3A144 3 41.52225408 F0A244 6 -0.11603489 F1A244 5 -1.61141411 F2A244 4 22.89927944 F3A244 3 -80.35994820 F0A444 6 -0.01330459 F1A444 0 0.00000000 F2A444 4 16.95336808 F3A444 3 -55.77657424 F0A135 6 -0.58672227 F1A135 5 5.30406827 F2A135 4 -22.84402543 F3A135 0 0.00000000 F0A155 6 0.10997790 F1A155 5 8.58450912 F2A155 4 -54.31491540 F3A155 3 152.08712646 F0A1111 4 -1.08732105 F1A1111 3 -19.18866016 F2A1111 2 88.63685895 F0A1112 4 -1.42184489 F1A1112 3 4.99160778 F2A1112 0 0.00000000 F0A1122 4 0.12408251 F1A1122 0 0.00000000 F2A1122 2 -10.10344083 F0A1222 4 0.22684329 F1A1222 3 4.65663229 F2A1222 0 0.00000000 F0A1123 3 -0.89164046 F1A1123 2 7.37320036 F2A1123 0 0.00000000 F0A1114 4 1.99748633 F1A1114 3 -10.00351645 F2A1114 0 0.00000000 F0A1124 4 -1.51584485 F1A1124 3 13.21676137 F2A1124 0 0.00000000 F0A1224 4 -1.90318587 F1A1224 3 29.03051280 F2A1224 2 -122.77069471 F0A2224 4 1.71215480 F1A2224 3 -25.09690013 F2A2224 2 78.17055375 F0A1234 4 -0.38682477 F1A1234 3 1.58662250 F2A1234 0 0.00000000 F0A1144 4 -0.45889370 F1A1144 3 5.61512574 F2A1144 0 0.00000000 F0A1244 4 -0.05062053 F1A1244 3 0.65097014 F2A1244 0 0.00000000 F0A1444 3 0.09014489 F1A1444 2 -0.76133696 F2A1444 0 0.00000000 F0A2444 3 -0.20515444 F1A2444 0 0.00000000 F2A2444 0 0.00000000 F0A4444 5 -0.13994813 F1A4444 4 1.39186098 F2A4444 3 -3.70301556 F0A1125 4 1.91174807 F1A1125 3 -16.43429920 F2A1125 0 0.00000000 F0A1225 0 0.00000000 F1A1225 3 4.57917498 F2A1225 0 0.00000000 F0A1245 4 0.14108076 F1A1245 3 1.84522088 F2A1245 0 0.00000000 F0A2445 4 -0.25382677 F1A2445 3 4.92775328 F2A2445 0 0.00000000 F0A1155 4 -1.25736491 F1A1155 3 7.57134776 F2A1155 0 0.00000000 F0A1255 4 0.39202307 F1A1255 3 -1.19166896 F2A1255 0 0.00000000 F0A3355 0 0.00000000 F1A3355 3 -1.82660133 F2A3355 0 0.00000000 F0A1455 4 0.25106039 F1A1455 3 -9.58982276 F2A1455 0 0.00000000 F0A4455 4 0.24700907 F1A4455 3 -2.20058034 F2A4455 0 0.00000000 end