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Jiahao Chen
Jiahao Chen

Group meeting in group retreat in Puerto Rico

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this talk has only three equations Jiahao Chen Vieques, PR http://mfrost.typepad.com/cute_overload/2006/05/bullblob.html
qtpie: how cute can you get? http://mfrost.typepad.com/cute_overload/2006/02/peeky_mcpeekers.html
molecular mechanics and electronic structure ,[object Object],[object Object],[object Object],[object Object],http://mfrost.typepad.com/cute_overload/2006/02/peeky_mcpeekers.html
electronegativity  and hardness  ,[object Object],http://mfrost.typepad.com/cute_overload/2006/02/peeky_mcpeekers.html N, V, T   i E i q i EA IP 2 N i = Z i - q i 0 0
http://www.flickr.com/photos/fantasyfan/35417428 how qtpie works
charge vs. charge transfer variables q 5 q 4 QEq q 3 q 2 q 1 p 12 p 23 p 34 p 45 QTPIE
results ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
dipole polarizabilities ,[object Object],[object Object],13.6758 12.3622 6.9981 8.4240 7.0488 0.8595 13.0298 10.7566 0.0000 24.6244 20.3270 0.0000 Phenol 1.5269 1.4566 1.4333 0.8009 0.4208 0.0052 1.8338 0.6516 0.0000 3.4653 1.2317 0.0000 H 2 O 4.7957 4.1384 4.1375 1.2108 0.1391 0.1390 6.2171 0.0000 0.0000 13.9474 0.0000 0.0000 NaCl MP2/3Z MP2/STO-3G QTPIE QEq System
where it’s going ,[object Object],[object Object],[object Object],[object Object],[object Object]
http://www.flickr.com/photos/fantasyfan/33736090 open questions: treating multiple states
charged systems are really hard ,[object Object],[object Object],Lagrange multiplier method reparameterize Na: account for formal charge Mulliken/MP2/cc-pVDZ charge: 0.7394 0.8648 0.4798 reparam. 0.1876 0.6177 Lagrange QTPIE QEq q Na /e
still needs brainstorming ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
miscellany
interlude icqc 2006, kyoto
visualization scripts makemovie visualizes orbital changes along a trajectory
Aromaticity and scattering on a ring ,[object Object],[object Object],[object Object],[object Object],[object Object]
http://mfrost.typepad.com/cute_overload/2006/06/perfect_ear_flo.html Any questions?

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