pygauss.tests.test_molecule module¶
Created on Thu May 14 18:55:52 2015
@author: cjs14
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class
pygauss.tests.test_molecule.
Test_NBO
[source]¶ Bases:
object
File Extracts:
Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis
Threshold for printing: 0.50 kcal/mol- (Intermolecular threshold: 0.05 kcal/mol)
- E(2) E(j)-E(i) F(i,j)
Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.
- within unit 1
- CR ( 1) O 1 / 20. RY*( 1) H 2 0.75 19.70 0.108
- LP ( 2) O 1 / 21. RY*( 1) H 3 0.62 1.41 0.026
- from unit 1 to unit 2
- 1. BD ( 1) O 1 - H 2 / 23. RY*( 2) O 4 0.05 2.35 0.010 1. BD ( 1) O 1 - H 2 / 27. RY*( 1) H 6 0.07 1.43 0.009 1. BD ( 1) O 1 - H 2 / 36. BD*( 1) O 4 - H 5 0.52 0.95 0.020 1. BD ( 1) O 1 - H 2 / 37. BD*( 1) O 4 - H 6 0.05 0.95 0.006 2. BD ( 1) O 1 - H 3 / 27. RY*( 1) H 6 0.07 1.41 0.009 2. BD ( 1) O 1 - H 3 / 37. BD*( 1) O 4 - H 6 0.08 0.93 0.008
11. LP ( 2) O 1 / 27. RY*( 1) H 6 0.07 1.36 0.009 11. LP ( 2) O 1 / 36. BD*( 1) O 4 - H 5 0.20 0.88 0.012 11. LP ( 2) O 1 / 37. BD*( 1) O 4 - H 6 0.10 0.88 0.008
- from unit 1 to unit 3
- BD ( 1) O 1 - H 2 / 39. BD*( 1) O 7 - H 9 0.11 1.04 0.010
- from unit 2 to unit 1
- 3. BD ( 1) O 4 - H 5 / 20. RY*( 1) H 2 0.06 1.66 0.009 3. BD ( 1) O 4 - H 5 / 34. BD*( 1) O 1 - H 2 0.36 1.11 0.018 4. BD ( 1) O 4 - H 6 / 16. RY*( 1) O 1 0.08 3.32 0.015 4. BD ( 1) O 4 - H 6 / 20. RY*( 1) H 2 0.27 1.66 0.019 4. BD ( 1) O 4 - H 6 / 34. BD*( 1) O 1 - H 2 0.91 1.11 0.029 8. CR ( 1) O 4 / 20. RY*( 1) H 2 0.06 19.82 0.031 8. CR ( 1) O 4 / 34. BD*( 1) O 1 - H 2 0.26 19.27 0.064
- LP ( 2) O 4 / 34. BD*( 1) O 1 - H 2 9.59 1.06 0.091
- within unit 2
- 13. LP ( 2) O 4 / 26. RY*( 1) H 5 0.63 1.45 0.027 13. LP ( 2) O 4 / 27. RY*( 1) H 6 0.63 1.45 0.027
- from unit 2 to unit 3
- 3. BD ( 1) O 4 - H 5 / 28. RY*( 1) O 7 0.08 3.32 0.015 3. BD ( 1) O 4 - H 5 / 33. RY*( 1) H 9 0.27 1.66 0.019 3. BD ( 1) O 4 - H 5 / 39. BD*( 1) O 7 - H 9 0.91 1.11 0.029 4. BD ( 1) O 4 - H 6 / 33. RY*( 1) H 9 0.06 1.66 0.009 4. BD ( 1) O 4 - H 6 / 39. BD*( 1) O 7 - H 9 0.36 1.11 0.018 8. CR ( 1) O 4 / 33. RY*( 1) H 9 0.06 19.82 0.031 8. CR ( 1) O 4 / 39. BD*( 1) O 7 - H 9 0.26 19.27 0.063
- LP ( 2) O 4 / 39. BD*( 1) O 7 - H 9 9.49 1.06 0.090
- from unit 3 to unit 1
- BD ( 1) O 7 - H 9 / 34. BD*( 1) O 1 - H 2 0.11 1.04 0.010
- from unit 3 to unit 2
- 5. BD ( 1) O 7 - H 8 / 26. RY*( 1) H 5 0.08 1.41 0.009 5. BD ( 1) O 7 - H 8 / 36. BD*( 1) O 4 - H 5 0.08 0.93 0.008 6. BD ( 1) O 7 - H 9 / 23. RY*( 2) O 4 0.05 2.35 0.010 6. BD ( 1) O 7 - H 9 / 26. RY*( 1) H 5 0.07 1.43 0.009 6. BD ( 1) O 7 - H 9 / 36. BD*( 1) O 4 - H 5 0.06 0.95 0.006 6. BD ( 1) O 7 - H 9 / 37. BD*( 1) O 4 - H 6 0.52 0.95 0.020
15. LP ( 2) O 7 / 26. RY*( 1) H 5 0.07 1.36 0.009 15. LP ( 2) O 7 / 36. BD*( 1) O 4 - H 5 0.10 0.88 0.009 15. LP ( 2) O 7 / 37. BD*( 1) O 4 - H 6 0.20 0.88 0.012
- within unit 3
- CR ( 1) O 7 / 33. RY*( 1) H 9 0.75 19.70 0.108
- LP ( 2) O 7 / 32. RY*( 1) H 8 0.62 1.41 0.026
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test_group_energy
()[source]¶ - File lines to filter:
- CR ( 1) O 7 / 33. RY*( 1) H 9 0.75 19.70 0.108
- LP ( 2) O 7 / 32. RY*( 1) H 8 0.62 1.41 0.026
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test_hbond_energy
()[source]¶ File lines to filter: 11. LP ( 2) O 1 / 36. BD*( 1) O 4 - H 5 0.20 0.88 0.012
11. LP ( 2) O 1 / 37. BD*( 1) O 4 - H 6 0.10 0.88 0.008 13. LP ( 2) O 4 / 34. BD*( 1) O 1 - H 2 9.59 1.06 0.091 13. LP ( 2) O 4 / 39. BD*( 1) O 7 - H 9 9.49 1.06 0.090 15. LP ( 2) O 7 / 36. BD*( 1) O 4 - H 5 0.10 0.88 0.009 15. LP ( 2) O 7 / 37. BD*( 1) O 4 - H 6 0.20 0.88 0.012
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class
pygauss.tests.test_molecule.
Test_Opt
[source]¶ Bases:
object
File Extracts:
- Standard basis: 6-311+G(d,p) (5D, 7F)
- 272 basis functions, 429 primitive gaussians, 281 cartesian basis functions
SCF Done: E(RB3LYP) = -805.105260336 A.U. after 11 cycles
Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000326 0.001200 YES