尊敬的Gaussian 09用户:

我们很高兴的通知您,Gaussian 09 E.01与《Exploring Chemistry With Electronic Structure Methods》第三版于2015年12月22日起正式发布,并接受预定。

Gaussian 09 E.01 Release Note: [点击下载]

新的特性:

本次升级主要修复了用户报告的bug。

  • Formatted checkpoint files now include the version of G09 used and also a job status flag, so that GUIs can determine whether a job is still running, failed or completed successfully. The number of imaginary frequencies is also included for frequency jobs
  • EOMCC=ListWindow now reads the window only once insted of twice.
  • The TDHF excited states method now defaults to using the MO basis, the same default as for CIS.
  • A fix for the reference atoms used in Hirshfeld charges will change the reported charges slightly.
  • The overhead in using Linda parallelism with ECPs was removed.
  • The build procedures include compiling natively for Sandybridge (AVX) x86_64 processors, including an AVX-enabled ATLAS library. A Sandybridge/Haswell binary distribution is also available.
  • The divide-and-conquer diagnonalization and SVD routines work in a larger fraction of cases.

祝计冬至快乐,计算愉快!

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