Example of the TROVE input file 

       
      (  CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE )
      (  H2S  from Per Jensen-Polyansky paper               )
      (  2006,  Morbid type PES                             )

      KinOrder  4  (Max order in the kinetic energy expansion)
      PotOrder  8  (Max order in the potential energy expansion)

      Natoms 3      (Number of atoms)
      Nmodes 3      (Number of modes = 3*Natoms-6)

      (ACTIVE SPACE CUTOFFS:)
      PRIMITIVES
        Npolyads      12      (how many polyads we calculate)
      END

      CONTRACTION
        Npolyads      12       (how many polyads contract to)
        enercut    50000.0    (energy cut in the primitive matrix for the diagonalization)
      END

      SYMGROUP C2v(M)

      DIAGONALIZER
       SYEV
      end

      verbose 5


      dstep  1.0e-02  (finite difference element for each mode )
      COORDS linear  (type of the internal coordinates: linear or local)
      TRANSFORM  r-rho (transformation type, from Z-matrix to user-defined)
      MOLTYPE XY2   (Identifying type of the Molecule (e.g. XY3))
      REFER-CONF RIGID  (Reference configuarion: RIGID or NON-RIGID)

      (ZMAT-type coordinates and atomic masses)
      ZMAT
          S   0  0  0  0  31.97207070
          H   1  0  0  0   1.00782505
          H   1  2  0  0   1.00782505
      end

      (description of the basis set)
      BASIS
       0,'JKtau', Jrot 0
       1,'numerov','linear', 'morse',  range 0,  1, r 2, resc 2.0, points 2000,borders -0.8,1.40
       1,'numerov','linear', 'morse',  range 0,  1, r 2, resc 2.0, points 2000,borders -0.8,1.40
       2,'numerov','linear', 'linear', range 0,  2, r 2, resc 1.0, points 800,borders   4.0,150.0 deg
      END


      CHECK_POINT
      hamiltonian  save ascii
      external     save  (used for dipole)
      potential    save 
      kinetic      save
      basis_set    save
      CONTRACT     save
      matelem      save split
      extmatelem   save split
      EIGENFUNC    save
      END

      sparse

      EQUILIBRIUM
      re13       1         1.335946936  
      re13       1         1.335946936
      alphae     0         92.23305449  DEG 
      end


      SPECPARAM
      aa         0         1.80000000d0
      aa         0         1.80000000d0
      END



      POTEN
      NPARAM  99
      POT_TYPE  poten_xy2_tyuterev
      COEFF  list  (powers or list)
      B1           0  0.50000000000000E+06
      B2           0  0.50000000000000E+05
      G1           0  0.15000000000000E+02
      G2           0  0.10000000000000E+02
      F_0_0_0      0  0.00000000000000E+00
      F_0_0_1      1  0.66558757946989E+02
      F_1_0_0      1 -0.13835270702230E+02
      F_0_0_2      1  0.19241706419359E+05
      F_1_0_1      1 -0.39085933055337E+04
      F_1_1_0      1 -0.31149355752404E+03
      F_2_0_0      1  0.33290745334086E+05
      F_0_0_3      1  0.10343666713265E+04
      F_1_0_2      1 -0.48165782117836E+04
      F_1_1_1      1  0.41354718940233E+04
      F_2_0_1      1 -0.72043145530624E+03
      F_2_1_0      1  0.48511933758098E+02
      F_3_0_0      1  0.12117283124837E+04
      F_0_0_4      1  0.44464671636921E+04
      F_1_0_3      1  0.33571659849809E+04
      F_1_1_2      1  0.31029051718113E+04
      F_2_0_2      1 -0.58338973338342E+04
      F_2_1_1      1 -0.44328192731276E+04
      F_2_2_0      1 -0.24878275859011E+03
      F_3_0_1      1  0.14947055312873E+05
      F_3_1_0      1 -0.55841271688198E+03
      F_4_0_0      1  0.21296945363004E+04
      F_0_0_5      1 -0.50508896424493E+03
      F_1_0_4      1 -0.26093552185759E+02
      F_1_1_3      1 -0.25329228512041E+04
      F_2_0_3      1 -0.51902737935966E+03
      F_2_1_2      1  0.21617069817315E+04
      F_2_2_1      1 -0.31115676847174E+04
      F_3_0_2      1 -0.50618744688911E+04
      F_3_1_1      1 -0.41693530983475E+04
      F_3_2_0      1 -0.42939103081242E+03
      F_4_0_1      1 -0.17784572512185E+04
      F_4_1_0      1 -0.13725963435798E+04
      F_5_0_0      1  0.91502663553729E+03
      F_0_0_6      1  0.20597478671198E+04
      F_1_0_5      1 -0.38110893723882E+04
      F_1_1_4      1 -0.40149855742427E+04
      F_2_0_4      1  0.35684903849649E+03
      F_2_1_3      1  0.76380134684412E+04
      F_2_2_2      1  0.13282205301593E+04
      F_3_0_3      1 -0.22296302452430E+05
      F_3_1_2      1  0.19829621606016E+03
      F_3_2_1      1  0.14523940021696E+05
      F_3_3_0      1 -0.34239718850476E+04
      F_4_0_2      1  0.20380116378782E+04
      F_4_1_1      1  0.27065962177979E+05
      F_4_2_0      1  0.27067823765539E+04
      F_5_0_1      1 -0.17892025481676E+05
      F_5_1_0      1  0.44073077022432E+04
      F_6_0_0      1  0.33088079351590E+03
      F_0_0_7      1 -0.34693044353783E+02
      F_1_0_6      1  0.57311789852071E+01
      F_1_1_5      1  0.61709400787943E+03
      F_2_0_5      1 -0.16909937092592E+03
      F_2_1_4      1 -0.10976812366289E+04
      F_2_2_3      1  0.10266084327629E+04
      F_3_0_4      1  0.41150065363337E+03
      F_3_1_3      1 -0.99777814797890E+02
      F_3_2_2      1 -0.15537361203941E+04
      F_3_3_1      1 -0.88242728757078E+04
      F_4_0_3      1 -0.69333622980059E+03
      F_4_1_2      1 -0.70187546546645E+03
      F_4_2_1      1 -0.71361655720700E+04
      F_4_3_0      1 -0.33704787735331E+04
      F_5_0_2      1 -0.22850354518147E+03
      F_5_1_1      1 -0.89773184878870E+04
      F_5_2_0      1  0.37396979760858E+03
      F_6_0_1      1 -0.24308008877128E+04
      F_6_1_0      1  0.14637756586301E+04
      F_7_0_0      1 -0.17972145991843E+03
      F_0_0_8      1 -0.93650429181993E+02
      F_1_0_7      1  0.36713925059079E+02
      F_1_1_6      1  0.36968585044722E+02
      F_2_0_6      1  0.68482654708134E+03
      F_2_1_5      1 -0.50322851565079E+03
      F_2_2_4      1  0.22143906652684E+04
      F_3_0_5      1 -0.92367919806888E+03
      F_3_1_4      1  0.89951389954746E+03
      F_3_2_3      1 -0.40263060504651E+03
      F_3_3_2      1 -0.16132961209683E+04
      F_4_0_4      1  0.10323760435564E+04
      F_4_1_3      1 -0.17087943370917E+03
      F_4_2_2      1  0.46314280115681E+02
      F_4_3_1      1  0.12241105997100E+04
      F_4_4_0      1 -0.75868613299014E+04
      F_5_0_3      1  0.24245831723843E+03
      F_5_1_2      1  0.98584834963982E+03
      F_5_2_1      1  0.15449893868580E+04
      F_5_3_0      1 -0.34420115465232E+04
      F_6_0_2      1 -0.20826405470290E+03
      F_6_1_1      1  0.40446498074108E+04
      F_6_2_0      1 -0.37419323099604E+04
      F_7_0_1      1  0.99617055424284E+03
      F_7_1_0      1 -0.55293683662689E+03
      F_8_0_0      1  0.89266911359335E+02
      end



      DIPOLE (DMS3:f12-pVQZ)
      rank 3
      NPARAM  72 99 0
      TYPE  xy2_pq_coeff
      COEFF   list  (powers or list)
      COORDS  linear linear cosrho
      Orders  4 4 4
      Parameters
      re            0      0.133600000000E+01
      alphae        0      0.922000000000E+02
      f03y1y0y0     7       -0.00816381812308d0
      f04y1y0y1     7       0.780098952603d0
      f05y2y0y0     6       0.223371981342d0
      f06y1y0y2     6       -0.241381576171d0
      f07y2y0y1     6       -0.370227208108d0
      f08y2y1y0     6       0.199704784368d0
      f09y3y0y0     6       0.166434873525d0
      f10y1y0y3     5       0.158378246956d0
      f11y2y0y2     5       0.194858473441d0
      f12y2y1y1     5       0.629949309998d0
      f13y3y0y1     5       -0.704911805546d0
      f14y3y1y0     5       -0.0712847872614d0
      f15y4y0y0     4       -0.0501322107482d0
      f16y1y0y4     4       -0.152249298434d0
      f17y2y0y3     4       -0.00242743550871d0
      f18y2y1y2     4       -0.301888853888d0
      f19y3y0y2     4       0.673123470301d0
      f20y3y1y1     4       0.288684058924d0
      f21y3y2y0     4       -0.0228984996042d0
      f22y4y0y1     4       0.0871286102004d0
      f23y4y1y0     4       -0.0575600087011d0
      f24y5y0y0     3       -0.146622711335d0
      f25y1y0y5     3       0.0891365657224d0
      f26y2y0y4     3       0.0482836421047d0
      f27y2y1y3     3       -0.943039955974d0
      f28y3y0y3     3       -0.294627411659d0
      f29y3y1y2     3       -0.370889326942d0
      f30y3y2y1     3       3.26835911709d0
      f31y4y0y2     3       -0.0735779194474d0
      f33y4y1y1     3       -1.66975815804d0
      f33y4y2y0     3       0.107241666365d0
      f34y5y0y1     3       1.004421768d0
      f35y5y1y0     3       0.0822674467561d0
      f36y6y0y0     3       0.182870627043d0
      f37y1y0y6     2       -0.627495693052d0
      f38y2y0y5     2       -0.223562407218d0
      f39y2y1y4     2       -1.95629458106d0
      f40y3y0y4     2       1.26935380052d0
      f41y3y1y3     2       1.09389125021d0
      f42y3y2y2     2       -0.800929145701d0
      f43y4y0y3     2       -0.288364781648d0
      f44y4y1y2     2       0.614002392111d0
      f45y4y2y1     2       -3.09834160735d0
      f46y4y3y0     2       -0.542615466462d0
      f47y5y0y2     2       -0.615952806276d0
      f48y5y1y1     2       1.79639486168d0
      f49y5y2y0     2       0.235244276554d0
      f50y6y0y1     2       -0.950869498909d0
      f51y6y1y0     2       -0.21185736393d0
      f52y7y0y0     2       -0.0780672199457d0
      f53y1y0y7     0      0.000000000000E+00
      f54y2y0y6     0      0.000000000000E+00
      f55y2y1y5     0      0.000000000000E+00
      f56y3y0y5     0      0.000000000000E+00
      f57y3y1y4     0      0.000000000000E+00
      f58y3y2y3     0      0.000000000000E+00
      f59y4y0y4     0      0.000000000000E+00
      f60y4y1y3     0      0.000000000000E+00
      f61y4y2y2     0      0.000000000000E+00
      f62y4y3y1     0      0.000000000000E+00
      f63y5y0y3     0      0.000000000000E+00
      f64y5y1y2     0      0.000000000000E+00
      f65y5y2y1     0      0.000000000000E+00
      f66y5y3y0     0      0.000000000000E+00
      f67y6y0y2     0      0.000000000000E+00
      f68y6y1y1     0      0.000000000000E+00
      f69y6y2y0     0      0.000000000000E+00
      f70y7y0y1     0      0.000000000000E+00
      f71y7y1y0     0      0.000000000000E+00
      f72y8y0y0     0      0.000000000000E+00
      re            0      0.133600000000E+01
      alphae        0      0.922000000000E+02
      dummy         0      0.000000000000E+00
      dummy         0      0.000000000000E+00
      xp(1)         8     1.00996190700d0
      x0x0x1        7     -0.173356277075d0
      x1x0x0        7     0.0059742437393d0
      x0x0x2        7     0.672338876056d0
      x0x2x0        7     0.462146895631d0
      x1x0x1        7     -0.20452439174d0
      x2x0x0        7     -0.154954172888d0
      x0x0x3        6     0.185735303832d0
      x0x2x1        6     -0.172338104721d0
      x1x0x2        6     0.248342629081d0
      x1x2x0        6     0.0670735523747d0
      x2x0x1        6     0.0846311303319d0
      x3x0x0        6     -0.202698907223d0
      x0x0x4        6     0.456480654844d0
      x0x2x2        6     0.07133374706d0
      x0x4x0        6     -0.133797273911d0
      x1x0x3        6     -0.407425843925d0
      x1x2x1        6     -0.096920241122d0
      x2x0x2        6     0.130237629582d0
      x2x2x0        6     -0.0504041976858d0
      x3x0x1        6     0.0376709697578d0
      x4x0x0        6     0.0637143876101d0
      x0x0x5        5     0.100504536942d0
      x0x2x3        5     -0.152880543902d0
      x0x4x1        5     0.606288827658d0
      x1x0x4        5     -0.189047600793d0
      x1x2x2        5     0.298243079636d0
      x1x4x0        5     -0.027904106836d0
      x2x0x3        5     -0.411869441202d0
      x2x2x1        5     -0.422271146693d0
      x3x0x2        5     0.0123954052637d0
      x3x2x0        5     0.0835107634672d0
      x4x0x1        5     0.0241562871019d0
      x5x0x0        5     0.111087821513d0
      x0x0x6        4     0.998023860129d0
      x0x2x4        4     0.0777177456402d0
      x0x4x2        4     -0.358021318356d0
      x0x6x0        4     -0.620347481097d0
      x1x0x5        4     0.486243591888d0
      x1x2x3        4     1.19822245827d0
      x1x4x1        4     -0.114071699815d0
      x2x0x4        4     0.187484630455d0
      x2x2x2        4     0.00666547878418d0
      x2x4x0        4     0.108138311514d0
      x3x0x3        4     0.252224252799d0
      x3x2x1        4     -0.539899157318d0
      x4x0x2        4     0.154995033122d0
      x4x2x0        4     -0.244759754761d0
      x5x0x1        4     -0.00496709390485d
      x6x0x0        4     -0.107549134147d0
      x0x0x7        3     0.625647747735d0
      x0x2x5        3     0.221452879902d0
      x0x4x3        3     0.972670486374d0
      x0x6x1        3     0.0751751906524d0
      x1x0x6        3     0.617645166582d0
      x1x2x4        3     0.415280582145d0
      x1x4x2        3     -0.630646309761d0
      x1x6x0        3     -1.99242116173d0
      x2x0x5        3     -0.409523411574d0
      x2x2x3        3     -0.67195522245d0
      x2x4x1        3     0.387883787338d0
      x3x0x4        3     -0.337418273335d0
      x3x2x2        3     1.03474232451d0
      x3x4x0        3     -0.436958601672d0
      x4x0x3        3     0.518048465221d0
      x4x2x1        3     0.75422058878d0
      x5x0x2        3     -0.529691798627d0
      x5x2x0        3     0.252476017527d0
      x6x0x1        3     0.00538208702223d0
      x7x0x0        3     0.0435636010183d0
      x0x0x8        0     0d0
      x0x2x6        0     0d0
      x0x4x4        0     0d0
      x0x6x2        0      0.000000000000E+00
      x0x8x0        0      0.000000000000E+00
      x1x0x7        0      0.000000000000E+00
      x1x2x5        0      0.000000000000E+00
      x1x4x3        0      0.000000000000E+00
      x1x6x1        0      0.000000000000E+00
      x2x0x6        0      0.000000000000E+00
      x2x2x4        0      0.000000000000E+00
      x2x4x2        0      0.000000000000E+00
      x2x6x0        0      0.000000000000E+00
      x3x0x5        0      0.000000000000E+00
      x3x2x3        0      0.000000000000E+00
      x3x4x1        0      0.000000000000E+00
      x4x0x4        0      0.000000000000E+00
      x4x2x2        0      0.000000000000E+00
      x4x4x0        0      0.000000000000E+00
      x5x0x3        0      0.000000000000E+00
      x5x2x1        0      0.000000000000E+00
      x6x0x2        0      0.000000000000E+00
      x6x2x0        0      0.000000000000E+00
      x7x0x1        0      0.000000000000E+00
      x8x0x0        0      0.000000000000E+00
      end
      


