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http://www.gaussian.com/g_prod/g09.htm Abstracted G09 new features: 1. ONIOM add: (not familar) Transition State Opt MUCH faster IRC Solution calcualtion Customizable MM force field. New implementations of a group of semi-emperical methods AM1 PM3 PM6... (PM6 may be good) 2. Excited states add: TDDFT analytic gradients ( ->ES freq -> ES opt, I guess) Franck Condon and Herzber Teller analysis (vibronic coupling) EOM-CCSD (not familiar, maybe high precision ES calcuation) Full-support for CIS and TDDFT in solutions (may be for opt in solution?) 3. solvation effect enhanced (not familar) 4. analytic first hyperpolarizability and numeric second hyperpolarizabilities (non-linear optical properties) 5. better pop analysis 6. more restartable calculations 7. many more DFT functionals 8. faster, IRC, freq, optical rotation |
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9Â¥2009-06-18 02:04:31
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lei0736(½ð±Ò+1,VIP+0):ºÇºÇ 6-13 09:07
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lei0736(½ð±Ò+1,VIP+0):ºÇºÇ 6-13 09:07
| PM6 still sucks for pi-pi interaction |
3Â¥2009-06-13 07:07:57
csfn
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erylingjet(½ð±Ò+1,VIP+0):¸Ðл½»Á÷ 6-13 11:30
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ÔÝʱÓÐÐËȤ 8. faster, IRC, freq, optical rotation 03Éý¼¶¶àÉÙÃ×Ã×£¬ÆÚ´ý |
4Â¥2009-06-13 08:48:24
bay__gulf
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6Â¥2009-06-13 13:25:27














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