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【求助】过渡态计算后如何计算activation和barrier energy
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简单的SiH2+H2->SiH4的反应。用QST2算法。 运算完后，如何分析输出文件得到activation和barrier energy？ 部分输出文件如下： Berny optimization. Internal Forces: Max 0.000000190 RMS 0.000000120 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.05D+00 RLast= 9.35D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18612 R2 0.00359 0.18612 R3 0.00359 0.00359 0.18612 R4 0.00359 0.00359 0.00359 0.18612 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18253 0.18253 0.18253 0.196871000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81577 0.00000 0.00000 0.00000 0.00000 2.81578 R2 2.81577 0.00000 0.00000 0.00000 0.00000 2.81578 R3 2.81577 0.00000 0.00000 0.00000 0.00000 2.81578 R4 2.81577 0.00000 0.00000 0.00000 0.00000 2.81578 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.652736D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.49 -DE/DX = 0.0 ! ! R2 R(1,3) 1.49 -DE/DX = 0.0 ! ! R3 R(1,4) 1.49 -DE/DX = 0.0 ! ! R4 R(1,5) 1.49 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 4.594300 0.447240 3.685398 2 1 0 5.090964 -0.957593 3.685398 3 1 0 5.090990 1.149648 4.902014 4 1 0 5.090990 1.149648 2.468782 5 1 0 3.104256 0.447259 3.685398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.490044 0.000000 3 H 1.490044 2.433232 0.000000 4 H 1.490044 2.433232 2.433232 0.000000 5 H 1.490044 2.433232 2.433232 2.433232 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.860277 0.860277 0.860277 3 1 0 -0.860277 -0.860277 0.860277 4 1 0 -0.860277 0.860277 -0.860277 5 1 0 0.860277 -0.860277 -0.860277 --------------------------------------------------------------------- Rotational constants (GHZ): 84.6964445 84.6964445 84.6964445 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -68.78060 -6.14880 -4.25364 -4.25364 -4.25364 Alpha occ. eigenvalues -- -0.74612 -0.48377 -0.48377 -0.48377 Alpha virt. eigenvalues -- 0.06637 0.08818 0.08818 0.08818 0.18421 Alpha virt. eigenvalues -- 0.18421 0.18421 0.31273 0.46991 0.48975 Alpha virt. eigenvalues -- 0.48975 0.48975 1.21628 1.21628 1.21628 Alpha virt. eigenvalues -- 1.21664 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 11.804787 0.357348 0.357348 0.357348 0.357348 2 H 0.357348 0.894691 -0.020195 -0.020195 -0.020195 3 H 0.357348 -0.020195 0.894691 -0.020195 -0.020195 4 H 0.357348 -0.020195 -0.020195 0.894691 -0.020195 5 H 0.357348 -0.020195 -0.020195 -0.020195 0.894691 Mulliken atomic charges: 1 1 Si 0.765821 2 H -0.191455 3 H -0.191455 4 H -0.191455 5 H -0.191455 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5500 YY= -17.5500 ZZ= -17.5500 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.1944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.7252 YYYY= -45.7252 ZZZZ= -45.7252 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.0642 XXZZ= -16.0642 YYZZ= -16.0642 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.119282818723D+01 E-N=-7.362834439632D+02 KE= 2.913222622995D+02 Symmetry A KE= 2.131983161207D+02 Symmetry B1 KE= 2.604131539294D+01 Symmetry B2 KE= 2.604131539294D+01 Symmetry B3 KE= 2.604131539294D+01 |
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