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MOPAC2007 8.032

MOPAC是世界上最广泛使用的半经验量化程序,用于研究气体,溶液和固体的化学特性,包括 Gibbs自由能,活化能,反应路径,偶极矩,非线性光学特性以及红外光谱,等。它还可以用做为结构-特性(或活性)定量的基础,预测生物学及其它特性,包括致癌性,蒸汽压,水溶解性,反应率等。MOPAC中获取专利的MOZYME算法可以使那些在超级计算机上需要几天或者几周的计算,在 PC机上仅需要几分钟。对于包含上千原子的体系,诸如蛋白质,聚合物,半导体和晶体,它们的电子特性计算仅仅需要几分钟或几小时。  此外,MOPAC还包含用于光谱计算的半经验分子轨道程序MOS-F模块。MOPAC和MOS-F本身并不包含图形用户界面,但可以和CAChe,LinMOPAC,WinMOPAC,HyperChem或CS Chem3D等图形用户界面的程序结合使用。  MOPAC早先作为免费软件发布,目前的版本是MOPAC 2007

::::::English Description::::::

MOPAC2007?is a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions. It is used by chemists and biochemists for both research and teaching, and runs on Windows® and Linux platforms.

MOPAC2007™ is a completely updated and rewritten version based on the public domain MOPAC® 6 with many bug fixes and several major enhancements added. MOPAC2007?was developed independently of any commercial versions of MOPAC®.

MOPAC® is a registered trademark of Stewart Computational Chemistry

• NEW parameterization (PM6) using experimental and ab initio data
• More accurate* heats of formation and geometries
• ALL main group elements & transition metals parameterized
• Serious errors from PM3 and AM1 corrected
• Crystals, surfaces & polymers with periodic boundaries
• FREE to academics

product:MOPAC2007 8.032