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Tutorial

1. Tutorial Example for Methylamine: Running an NBO Calculation

Computers

1. Athena

1. links

1. Pyridine and silver clusters
2. GS^-1+Co³⁺+Corr^-1, Z=+1, 6-311G**

3. H₂O+Co³⁺+Corr^-1, Z=+2, 6-311G**

   
   RCowp2...
4. H₂O+Co³⁺+Corr^-1, Z=+2, 6-311G**, TD
   RCowp2TD6311Gss...
5. CH₃^-1+Co³⁺+Corr^-1, Z=+1, 6-311G**
   RCoCH3p1...

6. RCowp1

   B12 model with the water, charge=+1, RCowp1

7. Pyridine

   Pyridine
8. Pyridine + cluster,  New Calculations
9. Pyridine
10. Pyridine, RdFreq

    Ag cluster + Pyridine

11. Ag₇Pyridine

    Ag10+Pyridine

12. Ag₁₀Pyridine, Z=+1
13. Ag₁₀Pyridine
15. Ag₁₀Pyridine, Z=+2
16. Ag₁₀Pyridine, Z=-1

17. Ag20+Pyridine

    Ag₂₀Pyridine
18. Ag₂₀#2 + Pyridine, Z=-1,0,+1

19. Ag30+Pyridine

    Ag₃₀Pyridine

20. Cu10+Pyridine

    Cu₁₀Pyridine, Z=0
21. Ag₂₀
22. Cu₂₀
23. metall cluster
24. CO + cluster
25. NO + cluster
26. B12
27. (RCowp2td) Imidazol+Co ring+water molecule, Z=+2
28. (RCoCH3p1td100) Imidazol+Co ring+CH₃, Z=+1, NStates=100
29. (RCoCH300td100) Imidazol+Co ring+CH₃, Z= 0, NStates=100
30. (RCoCH300HF) Imidazol+Co ring+CH₃, HF
31. (RCo) Imidazol+Co ring + ?
32. C6N4Cu1

1. Summary of Natural Population Analysis: Natural (NBO) Charges for a B12 model
2. The atomic partial charge redistribution according to the Merz-Singh-Kollman scheme of charges production
3. Natural OrbitalsB12 model, Z=0.
4. OrbitalsB12 model, Z=0.
5. Electron density differences: "Exited State - Ground state"
6. Electron density differences: "System's density – Density of Subsystems"
7. Raman Spetrum: Pyridine

1. g03

Folder Structure

1. b12simplification
2. charges
3. CunCO
4. egcgallate
5. excitedstates
6. exitcpDens Visualization of Natural Orbitals: B12 model optimized with total zero charge (B3LYP/6-311G**, optimization did not reach standard criterion yet, however is close to it).
7. exitcp B12 model optimized with total zero charge (B3LYP/6-311G**, optimization did not reach standard criterion yet, however is close to it).
8. pyridine
9. raman
10. RCo
11. td1_01freq_fromCobalt Frequency(Raman) (B3LYP/6-311g**, Charge=+1) calculation for the geometry obtained by the same methods (B3LYP/6-311G**, charge=+1)
12. td70pHFZp1 Single point (HF/6-311g**, Charge=+1) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
13. td70pHFZp1_Athena Single point (HF/6-311g**, Charge=+1) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
14. td70pHFZp1Den_Athena Single point (HF/6-311g**, Charge=+1) calculation with Density command for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
15. td70pHFZp1MK Charge (MK, R_Co=2.0) (HF/6-311g**, Charge=+1) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
16. td70Z0NBO2_fromGC NBO, bndidx (B3LYP/6-311g**, Charge=+0) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization
17. td70Z1NBO_fromGC NBO, bndidx (B3LYP/6-311g**, Charge=+1) calculation for the geometry obtained by (B3LYP/6-311G**, charge=+1) optimization