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【分享】Gaussian09和Gaussview5已经发布
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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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jyki5楼
2009-06-13 12:59
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