OPDEFINE-SECTION TITLE MCTDH-Operator-file created by vcham -- tp7 END-TITLE END-OPDEFINE-SECTION PARAMETER-SECTION ############################################ # Kinetic energy operator # ############################################ #OK rotin = 5927.01 , AMU # Moment of inertia rmass = 130.08 , AMU # Reduced mass of the osc. ############################################ ### Shift in Energy # ############################################ shiftref=0.00 ############################################ # Cu-N Diabatic PES # ############################################ #OK di1= 6.149 , ev #T1 di2= 7.060 , ev #T2 di3= 6.092 , ev #S1 di4= 7.050 , ev #S2 di5= 6.316 , ev #T3 am1= 1.763 , Angst-1 am2= 1.639 , Angst-1 am3= 1.769 , Angst-1 am4= 1.639 , Angst-1 am5= 1.775 , Angst-1 xeq1= -0.002 , Angst xeq2= -0.008 , Angst xeq3= -0.005 , Angst xeq4= -0.008 , Angst xeq5= -0.007 , Angst # Potential at phi=r=0 taken from phi pot. e01= 0.00 # 2.793 , ev e02= 0.00 # 2.898 , ev e03= 0.00 # 3.367 , ev e04= 0.00 # 2.908 , ev e05= 0.00 # 3.195 , ev ############################################ # vibronic coupling along Cu-N # ############################################ #OK # General expression: Vib-coup(r)=s1s21*x**2+s1s22*x+shifts1s2 #S1-s2 rs1s21 = 0.017463 , ev rs1s22 =0.00 , ev # = -0.027 , ev ## Should be coupling @phi0 #T1-T2 rt1t21 = -0.012171 , ev rt1t22 =0.00 , ev # = 0.016 , ev ## Should be coupling @phi0 #T1-T3 rt1t31 =-0.000 , ev rt1t32 =0.00 , ev # = 0.000 , ev ## Should be coupling @phi0 #T2-T3 rt2t31 = 0.002646 , ev rt2t32 =0.000 , ev #= -0.027 , ev ## Should be coupling @phi0 ############################################ # TORSION # ############################################ ############################################ # Energy Barriers # ############################################ #That is the same for everyone. # we put it explicitely for each state just # because I couldn't be arsed to change it. # OK at12= 2.721 , ev at13= 3.674 , ev at22= 2.721 , ev at23= 3.674 , ev at32= 2.721 , ev at33= 3.674 , ev as12= 2.721 , ev as13= 3.674 , ev as22= 2.721 , ev as23= 3.674 , ev phaset12= 118.6 , deg phaset13= -59.0 , deg phaset22= 118.6 , deg phaset23= -59.0 , deg phaset32= 118.6 , deg phaset33= -59.0 , deg phases12= 118.6 , deg phases13= -59.0 , deg phases22= 118.6 , deg phases23= -59.0 , deg ############################################ # Diabatic state H11 (T1) # ############################################ #Analytical expression at11= -0.033 , ev at14= -0.024 , ev at15= 0.046 , ev phaset11= -174.5 , deg phaset14= -168.8 , deg phaset15= 52.8 , deg st1 = 2.84 , ev ############################################ # Diabatic state H22 (T2) # ############################################ # Analytical expression at21= 0.000 , ev at24= -0.024 , ev at25= 0.014 , ev phaset21= -168.8 , deg phaset24= -168.8 , deg phaset25= 55.6 , deg st2 = 2.89 , ev ############################################ # Diabatic state H33 (T3) # ############################################ at31= -0.027 , ev at34= -0.027 , ev at35= 0.041 , ev phaset31= -168.8 , deg phaset34= -168.8 , deg phaset35= 55.6 , deg st3 = 3.41 , ev ############################################ # SINGLET S1 # ############################################ as11= -0.100 , ev as14= 0.054 , ev as15= 0.016 , ev phases11= -183.1 , deg phases14= 57.3 , deg phases15= -116.3 , deg ss1 = 3.02 , ev ############################################ # SINGLET S2 # ############################################ as21= 0.041 , ev as24= 0.090 , ev as25= 0.046 , ev phases21= -82.9 , deg phases24= 57.3 , deg phases25= -122.0 , deg ss2 = 3.24 , ev ############################################ # Vibronic coupling H12 (T1-T2) # ############################################ at1t21= -0.019 , ev at1t22= -0.048 , ev phaset1t21= -297.5 , deg phaset1t22= -55.9 , deg st1t2= 0.00 ############################################ # Vibronic coupling H13 (T1-T3) # ############################################ at1t31= 0.001 , ev phaset1t31= 54.6 , deg st1t3=0.000 ############################################ # Vibronic coupling H23 (T2-T3) # ############################################ at2t31= 0.071 , ev at2t32= 0.036 , ev at2t33= -0.035 , ev phaset2t31= -84.4 , deg phaset2t32= 92.3 , deg phaset2t33= -87.2 , deg ############################################ # Vibronic coupling H23 (S1-S2) # ############################################ as1s21= 0.038 , ev as1s22= 0.011 , ev phases1s21= -53.3 , deg phases1s22= -180.5 , deg ss1s2=0.00 end-parameter-section LABELS-SECTION ############################################ # Torsion # ############################################ ############################################ ## Diabatic PES # ############################################ t11 = cos[2,phaset11] t12 = cos[0.5,phaset12]^64 t13 = cos[0.5,phaset13]^64 t14 = cos[4,phaset14] t15 = cos[0.5,phaset15]^64 t21 = cos[2,phaset21] t22 = cos[0.5,phaset22]^64 t23 = cos[0.5,phaset23]^64 t24 = cos[4,phaset24] t25 = cos[0.5,phaset25]^64 t31 = cos[2,phaset31] t32 = cos[0.5,phaset32]^64 t33 = cos[0.5,phaset33]^64 t34 = cos[4,phaset34] t35 = cos[0.5,phaset35]^64 s11 = cos[2,phases11] s12 = cos[0.5,phases12]^64 s13 = cos[0.5,phases13]^64 s14 = cos[0.5,phases14]^64 s15 = cos[0.5,phases15]^64 s21 = cos[2,phases21] s22 = cos[0.5,phases22]^64 s23 = cos[0.5,phases23]^64 s24 = cos[0.5,phases24]^30 s25 = cos[0.5,phases25]^30 ############################################ ## Vib. Coupling # ############################################ t1t21 = sin[1,phaset1t21] t1t22 = sin[1,phaset1t22]^3 t1t31 = sin[2,phaset1t31] t2t31 = cos[1,phaset2t31] t2t32 = cos[0.5,phaset2t32]^36 t2t33 = cos[0.5,phaset2t33]^36 s1s21 = sin[1,phases1s21]^3 s1s22 = sin[1,phases1s22]^3 ############################################ # Stretch-morse # ############################################ morset1 = morse1[di1,am1,xeq1,e01] morset2 = morse1[di2,am2,xeq2,e02] morset3 = morse1[di3,am3,xeq3,e03] morses1 = morse1[di4,am4,xeq4,e04] morses2 = morse1[di5,am5,xeq5,e05] end-labels-section HAMILTONIAN-SECTION ------------------------------- modes| tors | stretch | el | ------------------------------- # Kinetic Energy -0.5/rotin |1 dq^2 # Should be -0.5/rmass |2 dq^2 # Good ############################################ # Energy Shift # ############################################ shiftref |3 S1&1 shiftref |3 S2&2 shiftref |3 S3&3 shiftref |3 S4&4 shiftref |3 S5&5 shiftref |3 S6&6 shiftref |3 S7&7 shiftref |3 S8&8 ############################################ ## Stretch -- Diabatic PES # ############################################ 1.0 |2 morset1 |3 S1&1 1.0 |2 morset1 |3 S2&2 1.0 |2 morset1 |3 S3&3 1.0 |2 morset3 |3 S4&4 1.0 |2 morset3 |3 S5&5 1.0 |2 morset3 |3 S6&6 1.0 |2 morses1 |3 S7&7 1.0 |2 morses2 |3 S8&8 ############################################# ## Stretch - Vib coup # ############################################# rs1s21 |2 q |3 S7&8 rs1s22 |3 S7&8 rt1t31 |2 q |3 S1&4 rt1t32 |3 S1&4 rt1t31 |2 q |3 S2&5 rt1t32 |3 S2&5 rt1t31 |2 q |3 S3&6 rt1t32 |3 S3&6 ############################################ ## Torsion -- Diabatic PES # ############################################ at11 |1 t11 |3 S1&1 #Pot. #at12 |1 t12 |3 S1&1 #Pot. #at13 |1 t13 |3 S1&1 #Pot. at14 |1 t14 |3 S1&1 at15 |1 t15 |3 S1&1 st1 |3 S1&1 #Pot. at11 |1 t11 |3 S2&2 #Pot. #at12 |1 t12 |3 S2&2 #Pot. #at13 |1 t13 |3 S2&2 #Pot. at14 |1 t14 |3 S2&2 #Pot. at15 |1 t15 |3 S2&2 #Pot. st1 |3 S2&2 at11 |1 t11 |3 S3&3 #Pot. #at12 |1 t12 |3 S3&3 #Pot. #at13 |1 t13 |3 S3&3 #Pot. at14 |1 t14 |3 S3&3 #Pot. at15 |1 t15 |3 S3&3 #Pot. st1 |3 S3&3 at31 |1 t31 |3 S4&4 #Pot. #at32 |1 t32 |3 S4&4 #Pot. #at33 |1 t33 |3 S4&4 #Pot. at34 |1 t34 |3 S4&4 at35 |1 t35 |3 S4&4 st3 |3 S4&4 #Pot. at31 |1 t31 |3 S5&5 #Pot. #at32 |1 t32 |3 S5&5 #Pot. #at33 |1 t33 |3 S5&5 #Pot. at34 |1 t34 |3 S5&5 #Pot. at35 |1 t35 |3 S5&5 #Pot. st3 |3 S5&5 at31 |1 t31 |3 S6&6 #Pot. #at32 |1 t32 |3 S6&6 #Pot. #at33 |1 t33 |3 S6&6 #Pot. at34 |1 t34 |3 S6&6 #Pot. at35 |1 t35 |3 S6&6 #Pot. st3 |3 S6&6 as11 |1 s11 |3 S7&7 #Pot. #as12 |1 s12 |3 S7&7 #Pot. #as13 |1 s13 |3 S7&7 #Pot. as14 |1 s14 |3 S7&7 #Pot. as15 |1 s15 |3 S7&7 ss1 |3 S7&7 as21 |1 s21 |3 S8&8 #as22 |1 s22 |3 S8&8 #as23 |1 s23 |3 S8&8 as24 |1 s24 |3 S8&8 as25 |1 s25 |3 S8&8 ss2 |3 S8&8 ############################################# ## Torsion - Vib coup # ############################################# at1t31 |1 t1t31 |3 S1&4 #vib. coupling st1t3 |3 S1&4 at1t31 |1 t1t31 |3 S2&5 #vib. coupling st1t3 |3 S2&5 at1t31 |1 t1t31 |3 S3&6 #vib. coupling st1t3 |3 S3&6 ########## as1s21 |1 s1s21 |3 S7&8 as1s22 |1 s1s22 |3 S7&8 ss1s2 |3 S7&8 ########################################### ## Spin-Orbit coupling - Diabatised # ########################################### -0.00000003163 |3 Z1&2 -0.00000003163 |3 Z2&1 0.00000003163 |3 Z1&3 0.00000003163 |3 Z3&1 -0.00001180033 |3 Z1&5 -0.00001180033 |3 Z5&1 -I*0.000000159163 |3 Z1&5 I*0.000000159163 |3 Z5&1 0.00001180033 |3 Z1&6 0.00001180033 |3 Z6&1 -I*0.000000159163 |3 Z1&6 I*0.000000159163 |3 Z6&1 I*0.000026072193 |3 Z1&7 -I*0.000026072193 |3 Z7&1 I*0.000004993257 |3 Z1&8 -I*0.000004993257 |3 Z8&1 0.00001180033 |3 Z2&4 0.00001180033 |3 Z4&2 -I*0.000000159163 |3 Z2&4 I*0.000000159163 |3 Z4&2 I*0.000000801324 |3 Z2&5 -I*0.000000801324 |3 Z5&2 -0.00030494766 |3 Z2&7 -0.00030494766 |3 Z7&2 I*0.000436960143 |3 Z2&7 -I*0.000436960143 |3 Z7&2 0.00003434310 |3 Z2&8 0.00003434310 |3 Z8&2 I*0.000054209457 |3 Z2&8 -I*0.000054209457 |3 Z8&2 -0.00001180033 |3 Z3&4 -0.00001180033 |3 Z4&3 -I*0.000000159163 |3 Z3&4 I*0.000000159163 |3 Z4&3 -I*0.000000801324 |3 Z3&6 I*0.000000801324 |3 Z6&3 -0.00030494766 |3 Z3&7 -0.00030494766 |3 Z7&3 -I*0.000436960143 |3 Z3&7 I*0.000436960143 |3 Z7&3 0.00003434310 |3 Z3&8 0.00003434310 |3 Z8&3 -I*0.000054209457 |3 Z3&8 I*0.000054209457 |3 Z8&3 -I*0.000016727026 |3 Z4&7 I*0.000016727026 |3 Z7&4 I*0.000001027006 |3 Z4&8 -I*0.000001027006 |3 Z8&4 -0.00000274031 |3 Z5&7 -0.00000274031 |3 Z7&5 -I*0.000001901203 |3 Z5&7 I*0.000001901203 |3 Z7&5 0.00001229658 |3 Z5&8 0.00001229658 |3 Z8&5 -I*0.000022068534 |3 Z5&8 I*0.000022068534 |3 Z8&5 -0.00000274031 |3 Z6&7 -0.00000274031 |3 Z7&6 I*0.000001901203 |3 Z6&7 -I*0.000001901203 |3 Z7&6 0.00001229658 |3 Z6&8 0.00001229658 |3 Z8&6 I*0.000022068534 |3 Z6&8 -I*0.000022068534 |3 Z8&6 END-HAMILTONIAN-SECTION END-OPERATOR