Chem 3 D MOPAC Molecular Orbital PACkage What

Chem 3 D MOPAC

Molecular Orbital PACkage What has been my most important contribution to Chemistry? I was the first organic chemist to really find out what quantum theory is about and to use it to interpret chemical behavior… Some Comments on A Semi-empirical Life. The Chemical Intelligencer. 1997 Michael James Steuart Dewar (1918 – 1997) The University of Texas at Austin (1963 – 1989)

量子化学 Quantum HMO Hückel Molecular Orbital Chemistry EHMO Extended HMO ZDO Zero Differential Overlap 密度泛函法 半经验法 从头计算法 NDO Neglect of Differential Overlap DFT Semi-empirical Ab Initio CNDO Complete NDO ADF MOPAC Gaussian INDO Intermediate NDO MINDO Modified Intermediate NDO Modified Neglect of Diatomic Overlap. From the beginning PCILO Perturbative Configuration Interaction using Localized Orbitals 光速(c) AM 1 Austin Model 1 Planck常数(h) PM 3 Parametric Method No. 3 of MNDO 基本粒子质量 SAM 1 Semi-Ab initio Model 1

甘氨酸 2 -aminoacetic acid

------ Mopac Interface ------Model: Untitled-2 Mopac Job: PM 3 CHARGE=0 EF GEO-OK GNORM=0. 100 MMOK SHIFT=80 Heat of Formation = -93. 87535 Kcal/Mol Finished @ RMS Gradient = 0. 07841 (< 0. 10000) Heat of Formation = -93. 87535 Kcal/Mol ---------------------

------ Mopac Interface ------Model: Untitled-2 Mopac Job: PM 3 CHARGE=0 COSMO EF GEO-OK GNORM=0. 100 MMOK SHIFT=80 COSMO Area = 105. 88 A^2 COSMO Volume = 88. 64 A^3 Heat of Formation = -102. 61960 Kcal/Mol Finished @ Heat of Formation = -102. 61960 Kcal/Mol ---------------------

甘氨酸 气相 水溶液 2 -aminoacetic acid – 93. 87535 COSMO Area = 105. 88 A 2 COSMO Volume = 88. 64 A 3 – 102. 61960 Kcal/Mol k. Cal / Mol – 62. 59016 COSMO Area = 105. 27 A 2 COSMO Volume = 87. 47 A 3 – 107. 95712 Kcal/Mol k. Cal / Mol 中性分子 两性离子 Zwitterion