-1 0 -1 0 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'L1' 30.34373256D0 % NAME1 MASS1
'J2' 30.34373256D0 % NAME2 MASS2
'Case 1.a: For a model L.J.(12,6) get all vib. levels and their CDCs'
0.0020 0.6 20. 1.d-6 % RH RMIN RMAX EPS
0 0 0 0.D0 % NTP LPPOT IOMEG VLIM
1 12 6 0 0 0 % IPOTL PPAR QPAR APSE Nbeta IBOB
1000.d0 1.d0 1.d0 % DSCM REQ Rref
-999 1 1 -1 0 1 -1 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
0 0 % IV(1) IJ(1)
-1 30 -1 30 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'L1' 30.34373256D0 % NAME1 MASS1
'J2' 30.34373256D0 % NAME2 MASS2
'Case 1.b: For same model L.J.(12,6) get radial matrix elements for v < 3'
0.0020 0.6 20. 1.d-6 % RH RMIN RMAX EPS
0 0 0 0.D0 % NTP LPPOT IOMEG VLIM
1 12 6 0 0 0 % IPOTL PPAR QPAR APSE Nbeta IBOB
1000.d0 1.d0 1.d0 % DSCM REQ Rref
-2 1 0 5 1 1 -1 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
0 0 % IV(1) IJ(1)
4 -1 1.D0 % MORDR IRFN RREF
1.d0 -0.2d0 0.03d0 -0.004d0 0.0005d0 % {DM(j)}
3 1 -1 +1 2 % NLEV2 AUTO2 J2DL J2DU J2DD
0 1 2 % IV2(1) IV2(2) IV2(3)
-1 0 -1 0 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'L1' 30.34373256D0 % NAME1 MASS1
'J2' 30.34373256D0 % NAME2 MASS2
'Case 1.c: For the same L.J.(12,6), find levels of potential with a barrier'
0.0020 0.6 20. 1.d-6 % RH RMIN RMAX EPS
0 0 0 0.D0 % NTP LPPOT IOMEG VLIM
1 12 6 0 0 0 % IPOTL PPAR QPAR APSE Nbeta IBOB
1000.d0 1.d0 1.d0 % DSCM REQ Rref
-999 1 0 -1 0 1 3 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
0 18 % IV(1) IJ(1)
17 35 17 35 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'Case 1.d: Levels of a pointwise double-minimum potential for 3(PI)g Cl2'
0.001 1.6 10. 1.d-06 % RH RMIN RMAX EPS
29 0 0 95440.D0 % NTP LPPOT IOMEG VLIM
0 0 2 1 0.D5 % NUSE IR2 ILR NCN CNN
0.5291772108D0 8065.5444D0 0.d0 % RFACT EFACT VSHIFT
3.34 10.608 3.40 9.683 3.43 9.221 3.49 8.758
3.57 8.295 3.66 8.132 3.76 8.051 3.86 8.132 3.94 8.268
4.03 8.350 4.17 8.595 4.26 8.704 4.31 8.758 4.46 8.432
4.56 8.134 4.66 7.887 4.80 7.615 4.91 7.425 5.00 7.343
5.17 7.125 5.37 6.962 5.51 6.908 5.66 6.880 5.80 6.908
5.94 6.989 6.00 7.044 6.20 7.125 6.40 7.261 6.60 7.425
22 1 0 1 0 1 -1 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
56 0 57 0 58 0 59 0 60 0 61 0 62 0 63 0 64 0 65 0 66 0 67 0
68 0 69 0 70 0 72 0 72 0 73 0 74 0 75 0 76 0 77 0 78 0 80 0
3 0 0.D0 % MORDR IRFN RREF
1.d0 -2.d-1 3.d-2 -4.d-3 % {DM(j)}
47 109 1 2 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'Case 2.a: EMO potential for {109}AgD w. BOB corrn [JCP 123, 204304(2005)]'
0.0010 0.8 30.0 1.d-6 % RH RMIN RMAX EPS
0 0 0 19250.d0 0.d0 % NTP LPPOT OMEGA VLM
3 3 3 7 0 1 % IPOTL QPAR PPAR Nbeta APSE IBOB
19250.d0 1.6179162d0 0.d0 % DSCM REQ Rref
1.54358095D+00 3.73860D-02 1.66424D-01 9.8030D-02 1.7089D-01 6.0200D-02
1.4000D-01 2.2400D-01
107 1 3 3 -1 3 3 -1 2 % MN1R MN2R qAD pAD NU1 NU2 qNA NT1 NT2
0.0D+0 1.175D+01 1.756D+01 -1.270D+01 % UA2(0) UA2(1) ...
0.0D+0 % U2INF
0.0D+0 1.5D-04 9.3D-04 % TA2(0) TA2(1) ...
0.0D+0 % T2INF
-99 1 2 -1 0 1 -1 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
0 0 % IV(1) IJ(1)
12 24 1 2 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'Case 2.b: PE-MLR fx for MgD w. BOB corrn: from JPCA 117, 13373 (2013)'
0.0005d0 0.50 99.d0 1.d-05 % RH RMIN RMAX EPS
0 0 0 0.0d0 % NTP LPPOT IOMEG VLIM
4 4 5 12 -1 1 % IPOTL QPAR PPAR Nbeta APSE IBOB
11104.25d0 1.7296854D0 2.74d0 % DSCM REQ Rref
3 0.81 -2 1 % NCMM rhoAB IVSR IDSTT
6 2.77550D+05
8 3.45490D+06
10 4.61400D+07 % MMLR CMM
1.170475460D+00 1.08015790D+00 2.67329710D+00 2.483590D+00
7.401300000D-01 1.91470000D-01 6.03830000D-01 -2.48730D+00
-7.665300000D+00 -5.7310000D+00 2.83900000D+00 6.05400D+00
2.400000000D+00 % PARM(i=0,13)
24 1 4 6 3 13 4 -1 7 % MN1R MN2R qAD pAD NU1 NU2 qNA NT1 NT2
1.310D+00 4.180D+00 2.670D+00 4.0D+00 % U1i(i)
0.0D+0 % U2INF
-1.5183D+01 3.7524D+01 -1.1607D+01 3.2200D+01 6.0570D+01 2.2950D+02
-1.5610D+03 -2.0130D+03 1.2530D+04 5.3600D+03 -4.9740D+04 1.0500D+04
7.110D+04 -4.70D+04 % U2i(i)
0.0D+0 % U2INF
0.0D+00 7.266D-04 2.70D-04 9.110D-04 2.970D-03 -1.90D-03 -7.20D-03
2.30D-02 % T2i(i)
0.0D+0 % T2INF
-99 1 1 -1 0 1 1 0 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
0 0 % IV(1) IJ(1)
11 23 1 1 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'Case 2.c: SE-MLR potential for NaH X^1Sigma^+: see betaFIT paper in JQSRT'
0.001d0 0.4d0 50.d0 5.d-08 % RH RMIN RMAX EPS
0 -0 0 0.d0 % NTP LPPOT IOMEG VLIM
4 3 6 16 16 0 % IPOTL PPAR QPAR APSE Nbeta IBOB
15793.4d0 1.88681084d0 3.6d0 % DSCM REQ Rref
3 0.69 -2 1 % NCMM rhoAB IVSR IDSTT
6 3.57502D+05
8 5.41796D+06
10 1.12920D+8 % (MMLR(I) CMM(I) I= 1,NCMM)
-1.0000000 -1.4436321033D-03
-0.9300000 5.5253175808D-02
-0.8700000 5.2283859294D-02
-0.8100000 4.4152720636D-02
-0.7900000 4.1302296514D-02
-0.6300000 3.2224967101D-02
-0.4800000 3.7117729038D-02
-0.3200000 6.2549013369D-02
-0.1600000 1.2724804641D-01
0.0000000 2.5944401578D-01
0.1500000 4.6902225016D-01
0.3100000 7.9765582107D-01
0.4700000 1.2594053426D+00
0.6300000 1.9422405193D+00
0.7900000 2.7670029551D+00
1.0000000 3.0169976694D+00
-99 1 1 -1 0 1 1 0 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
0 0 % IV(1) IJ(1)
3 7 3 7 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'Case 2.d: DELR(8) for Li2(B) [see JCP 119, 7398 (2003)]'
0.005 1.5 60. 1.d-8 % RH RMIN RMAX EPS
-1 0 1 0.d0 % NTP LPPOT IOMEG VLIM
5 3 3 8 -1 1 % IPOTL PPAR QPAR APSE Nbeta IBOB
2986.600d0 2.935961d0 3.6d0 % DSCM REQ Rref
4 0.54d0 -0 1 % NCMM rhoAB IVSR IDSTT
3 -1.788d5 % MMCM(1) CMM(1)
6 6.97586d6 % MMCM(2) CMM(2)
8 1.378d8 % MMCM(3) CMM(3)
10 3.445d9 % MMCM(4) CMM(4)
1.0585149D+00 3.70878D-01 2.77660D-01 1.1109D-01 -1.3076D-01 -2.805D-01
-8.69D-02 3.29D-01 1.61D-01
7 7 3 3 2 2 3 -1 -1 % MN1R MN2R pAD qAD NU1 NU2 QNA NT1 NT2
2.52D-01 -3.29D+00 1.40D+00 % U1(0) U1(1)
1.05578d0 % U1INF
2.52D-01 -3.29D+00 1.40D+00 % U2(0) U2(1)
1.05578d0 % U2INF
-99 1 2 0 0 1 -1 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
0 0 % IV(i) IJ(i)
20 40 20 40 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'Case 2.e: "Tiemann-type" potential for Ca2(X) [Phys.Rev. A66, 042503(2002)'
0.0005 3.0 200. 1.d-08 % RH RMIN RMAX EPS
-1 0 0 1102.096077d0 % NTP LPPOT IOMEG VLIM
8 1 1 20 -1 0 % IPOTL PPAR QPAR APSE Nbeta IBOB
1102.096077d0 4.277277d0 0.d0 % DSCM REQ Rref
2 0.d0 -2 1 % NCMM rhoAB IVSR IDSTT
6 -1.074d7 % MMLR(1) CMM(1)
8 -2.4505d8 % MMLR(2) CMM(2)
0.00042747d0
-0.254083092764773077d01 0.379611002601149221d04 0.382070302022495241d03
-0.274390396954679318d04 -0.322736334190800926d04 0.363113805693018548d03
0.634370542189755270d04 -0.740151835960846893d04 -0.190738913003729067d05
0.542347392433017594d05 0.440392304373011066d05 -0.155387944954526116d06
-0.836628381353236182d05 0.213831067083156871d06 0.155922449222826835d06
-0.156260872999483137d06 -0.146711120959219668d06 0.277542999772230869d05
0.712908015579339117d05 -0.126115550408998979d04
-0.5929d0 3.66d0 10.d0 % b R{inn} R{out}
-99 1 2 0 0 1 -1 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
0 0 % IV(i) IJ(i)
10 20 36 84 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'Case 2.f: Barrow-Aziz HFD-B(6,8,10,12) for {20}Ne{84}Xe [JCP 91, 6348 (1989)]'
0.001 1.5 29. 1.d-08 % RH RMIN RMAX EPS
-1 00 0 0.d0 49.75d0 % NTP LPPOT IOMEG VLIM
6 0 0 5 0 0 % IPOTL PPAR QPAR APSE Nbeta IBOB
51.5750d0 3.861d0 0.d0 % DSCM REQ Rref
4 0.d0 -2 1 % NCMM rhoAB IVSR IDSTT
6 1.892088392d5 % MMLR(1) CMM(1)
8 1.032416239d6 % MMLR(2) CMM(2)
10 9.939199461d6 % MMLR(3) CMM(3)
12 1.693237609d8 % MMLR(4) CMM(4)
1.d0 3.872583d0 2.d0 0.1324d0 0.d0 % alpha_i (i=1-3),beta2,gamma
-99 1 2 0 0 1 -1 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRW
0 0 % IV(i) IJ(i)
10 20 36 84 0 1 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'Case 2.g: Generalized Tang-Toennies PEC for Ar2 [Jeager Mol.Phys. 107, 2181]'
0.001 1.5 29. 1.d-08 % RH RMIN RMAX EPS
-1 00 0 0.d0 49.75d0 % NTP LPPOT IOMEG VLIM
7 0 0 9 0 0 % IPOTL PPAR QPAR Nbeta APSE IBOB
99.4734d0 3.762d0 0.d0 % DSCM REQ Rref
6 4.02517211d0 +2 0 % NCMM rhoAB IVSR IDSTT
6 3.077697440d+05 % MMLR(1) CMM(1)
8 2.270731967d+06 % MMLR(2) CMM(2)
10 1.707398322d+07 % MMLR(3) CMM(3)
12 1.308376851d+08 % MMLR(4) CMM(4)
14 1.021785836d+09 % MMLR(5) CMM(5)
16 8.132347553d+09 % MMLR(6) CMM(6)
2.98337630d0
0.097120881d0
-2.75206827d-1
1.01489050d0
3.206404873d+07 0.d0 0.d0 0.d0 0.d0 % \beta1 - \beta9
-99 1 2 0 0 1 -1 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRW
0 0 % IV(i) IJ(i)
35 79 35 79 0 2 % IAN1 IMN1 IAN2 IMN2 CHARGE NUMPOT
'Case 3: Predict emission for B-X Br2 based on Gerstenkorn (1987) constants'
0.0015 1.85 15.0 1.d-4 % RH RMIN RMAX EPS
123 0 0 19742.072d0 % NTP LPPOT IOMEG VLIM
10 0 4 5 1.8D+05 % NUSE IR2 ILR NCN CNN
1.D0 1.D0 15902.4802d0 % RFACT EFACT VSHIFT & B-state turn. pnts.
2.32483352887883 3834.348717 2.32492725139916 3831.646866
2.32505070817846 3828.090070 2.32520875281731 3823.540508
2.32540641247184 3817.856430 2.32564885907544 3810.893306
2.32594136076505 3802.505602 2.32628923279613 3792.548609
2.32669779967015 3780.879983 2.32717237447176 3767.360826
2.32771825724454 3751.856250 2.32834075136919 3734.235468
2.32904519510442 3714.371500 2.32983700449154 3692.140599
2.33072172351538 3667.421561 2.33170507758959 3640.095008
2.33279302695055 3610.042791 2.33399181728235 3577.147568
2.33530802575896 3541.292647 2.33674860159977 3502.362112
2.33832090113202 3460.241238 2.34003271819292 3414.817183
2.34189231145511 3365.979911 2.34390843090443 3313.623293
2.34609034623304 3257.646315 2.34844788033793 3197.954322
2.35099145145176 3134.460222 2.35373212770121 3067.085588
2.35668169812333 2995.761589 2.35985276441294 2920.429704
2.36325885797804 2841.042198 2.36691458730980 2757.562328
2.37083582131261 2669.964293 2.37504009137997 2578.232937
2.37954696061685 2482.363239 2.38437845412312 2382.359631
2.38955961637513 2278.235193 2.39511924227192 2170.010774
2.40109084396455 2057.714096 2.40751393841690 1941.378869
2.41443577680394 1821.043964 2.42191369744709 1696.752655
2.43001838969409 1568.551926 2.43883854672482 1436.491848
2.44848774085343 1300.624975 2.45911504736899 1161.005758
2.47092237002303 1017.689941 2.48419459321545 870.733946
2.49150477002498 795.908556 2.49935648684674 720.194306
2.50784392087915 643.598218 2.51709230738389 566.127295
2.52727434629318 487.788542 2.53863968603983 408.589001
2.55157302151411 328.535811 2.56672442513003 247.636302
2.58536610291717 165.898122 2.59938510659333 116.456015
2.61079496471113 83.329422 2.62519583266712 50.071356
2.64685994259238 16.682429 2.67784488822788 0.000000
2.71065890478577 16.682429 2.73601333759248 50.071356
2.75412930479876 83.329422 2.76927867631168 116.456015
2.78895214680436 165.898122 2.81713717976179 247.636302
2.84198047388742 328.535811 2.86475535708967 408.589001
2.88611447847589 487.788542 2.90644617620602 566.127295
2.92600451662898 643.598218 2.94496717787548 720.194306
2.96346478110530 795.908556 2.98159719310534 870.733946
3.01706683998481 1017.689941 3.05185061255062 1161.005758
3.08628610946013 1300.624975 3.12063129303212 1436.491848
3.15509529034104 1568.551926 3.18985641730343 1696.752655
3.22507343022192 1821.043964 3.26089291543094 1941.378869
3.29745434559361 2057.714096 3.33489366112901 2170.010774
3.37334588781231 2278.235193 3.41294711129210 2382.359631
3.45383602068789 2482.363239 3.49615517016737 2578.232937
3.54005207100538 2669.964293 3.58568020731845 2757.562328
3.63320006102102 2841.042198 3.68278020137494 2920.429704
3.73459846472538 2995.761589 3.78884360025842 3067.085588
3.84571733322614 3134.460222 3.90543698858167 3197.954322
3.96823883667361 3257.646315 4.03438234446819 3313.623293
4.10415554076954 3365.979911 4.17788173279083 3414.817183
4.25592784592891 3460.241238 4.33871470200319 3502.362112
4.42672960904898 3541.292647 4.52054171644746 3577.147568
4.62082070517595 3610.042791 4.72835955194860 3640.095008
4.84410235333022 3667.421561 4.96917855864046 3692.140599
5.10494549494964 3714.371500 5.25304186437845 3734.235468
5.41545610486879 3751.856250 5.59461539575249 3767.360826
5.79350413539050 3780.879983 6.01582579336128 3792.548609
6.26623076950992 3802.505602 6.55064830399321 3810.893306
6.87678817820732 3817.856430 7.25492791418183 3823.540508
7.69918940093639 3828.090070 8.22965127226713 3831.646866
8.87579778305112 3834.348717
47 0 0 16056.926D0 % NTP2 LPPOT2 IOMEG2 VLIM2
10 0 0 6 0.D0 % NUSE2 IR22 ILR2 NCN2 CNN2
1.D0 1.D0 0.d0 % RFACT EFACT VSHIFT2
2.05649830399176 4483.356304 2.06283295581950 4189.629584
2.06951602200031 3893.539190 2.07659093472317 3595.104297
2.08411094486653 3294.343327 2.09214251282019 2991.273984
2.10077036395089 2685.913286 2.11010533129076 2378.277598
2.12029712913791 2068.382662 2.13155647168168 1756.243635
2.13767849069007 1599.337169 2.14419654893257 1441.875113
2.15117974222794 1283.859210 2.15871971316843 1125.291171
2.16694248732239 966.172681 2.17602973144020 806.505393
2.18626062528396 646.290933 2.19810574969220 485.530902
2.21248390865378 324.226873 2.22316186671570 227.183982
2.23177061021125 162.380396 2.24253420712553 97.490262
2.25851483161613 32.513677 2.28102605907909 0.000000
2.30436128894642 32.513677 2.32199229990379 97.490262
2.33440899644338 162.380396 2.34467356563134 227.183982
2.35784040229798 324.226873 2.37638051071514 485.530902
2.39240504370589 646.290933 2.40683302650823 806.505393
2.42013526854105 966.172681 2.43259118553080 1125.291171
2.44438268763142 1283.859210 2.45563605131178 1441.875113
2.46644317762194 1599.337169 2.47687342845877 1756.243635
2.49680782875395 2068.382662 2.51575472581657 2378.277598
2.53392724390265 2685.913286 2.55147763640184 2991.273984
2.56851940726203 3294.343327 2.58514008764203 3595.104297
2.60140908192717 3893.539190 2.61738272682198 4189.629584
2.63310768612594 4483.356304
-40 1 0 -4 999 1 -1 0 % NLEV1 AUTO1 LCDC LXPCT NJM JDJR IWR LPRWF
0 0 % IV(1) IJ(1)
1 0 1.D0 % MORDR IRFN RREF
-0.219 0.265 % DM(0) DM(1)
15 1 -1 +1 2 % NLEV2 AUTO2 J2DL J2DU J2DD
0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 % {IV2(i)}