c====================================================================== Sample Instruction Input files for program dPotFit16, as described and discussed in Appendices D and E of the Supplementary Material file c====================================================================== 20 20 0 1 1 -1 -2 % AN(1) AN(2) CHARGE NISTP NSTATES LPRINT PRINP '../Ca2_X_FS.4' % Name of PotFit input data file 'N7q6rr5_55' % Writefile 40 40 % MN1(1) MN2(1) 1.d0 1 -0 0 25 0 % UCUTOFF NOWIDTHS IROUND ROBUST CYCMAX uBv 'X0' 0 0 38 300 0 %(1) SLABL IOMEG VMIN VMAX JTRUNC EFSEL 2 0.d0 0 0 20 % PSEL VLIM MAXMIN BOBCN OSEL 3.00 99.0 0.0005d0 % RMIN RMAX RH 3 -1.0000d0 -1 1 % NCMM rhoAB IDF IDSTT 6 1.04600000D+07 0 % MMLR CMVAL IFXCm 8 3.06080000D+08 1 10 8.34400000D+09 1 1.102080000000D+03 0 4.277820000000D+00 0 7 0 3 5 5.55D+00 % NSpow NLpow nPB nQB RREF -1.4672501 0 -0.20012 0 -0.72633 0 0.1229 0 -0.2763 0 0.506 0 0.357 0 1.022 0 -4 -4 3 3 0 % nuA nuB pAD qAD LRad -4 -4 3 3 % nTA nTB pNA qNA 12 1 0 6 4 4 0 %% AN1 AN2 CHARGE NISTP NSTATES LPRINT PRINP '../data_MgHD_2012-01-27.4' % name of input data file 'tst16_541rref2_74' % WRITEFILE 24 1 % MN1 MN2 25 1 26 1 24 2 % MN1 MN2 25 2 26 2 0.5 1 0 0 30 0 % UCUTOFF NOWIDTHS IROUND ROBUST CYCMAX uBv 'X0' -1 0 -11 99 0 % SLABL IOMEG VMAX JTRUNC EFSEL 11 10 10 15 11 11 2 0.000 1 0 20 % PSEL VLIM MAXMIN BOBCN OSEL 0.60 99.50 0.0025 % RMIN RMAX RH 3 0.81 -2 1 % NCMM rhoAB IDF IDSTT 6 2.77550000D+05 1 % MMLR, CmVAL, IFXCm 8 3.45490000D+06 1 % MMLR, CmVAL, IFXCm 10 4.61400000D+07 1 % MMLR, CmVAL, IFXCm 1.110424552401D+04 0 % De IFXDe 1.729685380181D+00 0 % Re IFXRe 12 -1 4 5 2.74d0 % Nbeta APSE nQB nB RREF 1.170476601132D+00 0 % BETA 0 IFXBETA 0 1.080170651332D+00 0 % BETA 1 IFXBETA 1 2.673340658164D+00 0 % BETA 2 IFXBETA 2 2.483625825973D+00 0 % BETA 3 IFXBETA 3 7.400354782870D-01 0 % BETA 4 IFXBETA 4 1.921267534841D-01 0 % BETA 5 IFXBETA 5 6.071160601044D-01 0 % BETA 6 IFXBETA 6 -2.486057829458D+00 0 % BETA 7 IFXBETA 7 -7.676067408675D+00 0 % BETA 8 IFXBETA 8 -5.742858200526D+00 0 % BETA 9 IFXBETA 9 2.850001493731D+00 0 % BETA10 IFXBETA10 6.076990710549D+00 0 % BETA11 IFXBETA11 2.409626277526D+00 0 % BETA12 IFXBETA12 3 13 4 6 0 % NUA NUB qAD pAD LRad 1.300728351881D+00 0 % UA 0 IFXUA 0 4.148196460337D+00 0 % UA 1 IFXUA 1 2.612257669548D+00 0 % UA 2 IFXUA 2 4.341067654483D+00 0 % UA 3 IFXUA 3 0.000000000000D+00 1 % uAinf IFXuAinf -1.517859106465D+01 0 % UB 0 IFXUB 0 3.753517600616D+01 0 % UB 1 IFXUB 1 -1.153600397884D+01 0 % UB 2 IFXUB 2 3.213195588821D+01 0 % UB 3 IFXUB 3 5.866458845349D+01 0 % UB 4 IFXUB 4 2.347347913310D+02 0 % UB 5 IFXUB 5 -1.543302677803D+03 0 % UB 6 IFXUB 6 -2.076874526486D+03 0 % UB 7 IFXUB 7 1.249385587088D+04 0 % UB 8 IFXUB 8 5.664228044773D+03 0 % UB 9 IFXUB 9 -4.993237165924D+04 0 % UB10 IFXUB10 1.007715179054D+04 0 % UB11 IFXUB11 7.172546964411D+04 0 % UB12 IFXUB12 -4.723470281067D+04 0 % UB13 IFXUB13 0.000000000000D+00 1 % uBinf IFXUBinf -3 7 4 4 0 % NTA NTB qNA pNA 0.000000000000D+00 1 % TB 0 IFXTB 0 7.250023689953D-04 0 % TB 1 IFXTB 1 2.862180763657D-04 0 % TB 2 IFXTB 2 9.395028124006D-04 0 % TB 3 IFXTB 3 2.804097571256D-03 0 % TB 4 IFXTB 4 -1.917529464250D-03 0 % TB 5 IFXTB 5 -6.715122481617D-03 0 % TB 6 IFXTB 6 2.263936298448D-02 0 % TB 7 IFXTB 7 0.000000000000D+00 1 % tBinf IFXTBinf 3 4 0 % NwCFT Pqw efREF 4.619303623412D-03 0 % wCFT 0 IFXwCFT 0 -3.135099829025D-03 0 % wCFT 1 IFXwCFT 1 2.688086629368D-04 0 % wCFT 2 IFXwCFT 2 -4.537525776361D-03 0 % wCFT 3 IFXwCFT 3 'A1' 0 0 99 99 0 % SLABL IOMEG VMAX JRUNC EFSEL -2 0.1 1 0 20 % PSEL VLIM MAXMIN BOBCN OSEL 'A2' 0 0 99 99 0 % SLABL IOMEG VMAX JRUNC EFSEL -2 0.1 1 0 20 % PSEL VLIM MAXMIN BOBCN OSEL 'B0' 0 0 99 99 0 % SLABL IOMEG VMAX JRUNC EFSEL -2 0.1 1 0 20 % PSEL VLIM MAXMIN BOBCN OSEL