QTPIE and water (Part 1)
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Slides for group meeting in Fall 2007.
![“ To include polarization [in force fields] is to model not only the forces or energetics but also the electronic structure.” Clifford E. Dykstra Chem. Rev. 93 (1993), 2339-53](data:image/gif;base64,R0lGODlhAQABAIAAAAAAAP///yH5BAEAAAAALAAAAAABAAEAAAIBRAA7)
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QTPIE and water (Part 1)
- 1. QTPIE and water Jiahao Chen October 23, 2007
- 2. “ To include polarization [in force fields] is to model not only the forces or energetics but also the electronic structure.” Clifford E. Dykstra Chem. Rev. 93 (1993), 2339-53
- 3. I. Tying up some loose ends Choosing a better definition of f ij
- 4. The QTPIE model Coulomb integral Slater-type orbitals Charge-transfer variables Attenuated electronegativity Overlap integral “ Variationally solved”: Minimize E to solve for charge distribution
- 5. Scaling the Slater exponent
- 10. Result of new f ij
- 11. II. Practical QTPIE Summary: QTPIE doesn’t have to be more expensive than Hartree-Fock
- 12. “ It is a wondrous human characteristic to be able to slip into and out of idiocy many times a day without noticing the change or accidentally killing innocent bystanders in the process.” Scott Adams, The Dilbert Principle
- 22. Computer time
- 23. III. Interlude How to construct the STO-1G basis set
- 25. The STO-1G basis set Integrals being coded… results soon! 0.1165917484 7 0.1315902101 6 0.1507985107 5 0.1760307725 4 0.2097635701 3 0.2527430925 2 0.2709498089 1 n
- 26. IV. Electrostatics of QTPIE-water Image credit: J. Phys. D: Appl. Phys. 40 (2007) 6112–6114
- 27. “ Water is a very fundamental substance[3].” E. V. Tsiper, Phys. Rev. Lett. 94 (2005), 013204 [3] Genesis 1:1-2
- 34. Mean dipole moment per water planar
- 35. Mean dipole moment per water twisted
- 37. Out-of-plane polarizability per water planar
- 38. Out-of-plane polarizability per water twisted
- 39. In-plane polarizability per water planar
- 40. In-plane polarizability per water twisted
- 41. Dipole-axis polarizability per water planar
- 42. Dipole-axis polarizability per water twisted
- 44. Water 0.000 14.994 1.176 3.369 D 0.000 14.994 1.176 3.369 C Using numerical finite field 0.000 0.326 23.660 1.684 D 0.000 0.326 0.058 1.684 C Using analytic point charges 1.363 1.474 1.419 1.864 D 1.363 1.474 1.419 1.864 C zz /Å 3 yy /Å 3 xx /Å 3 d/D
- 49. Water trimers DF-LMP2/aug-cc-pVTZ 1,716 cm -1 1,623 cm -1 984 cm -1 687 cm -1 dissociation limit