Gaussian 2003 Rev. E01 EM64T
Год выпуска: 2007
Версия: Rev. E01
Разработчик:
Gaussian, Inc.
Платформа: Linux x86_64
Совместимость с Vista: нет
Системные требования: Memory (RAM): 256 MB (512 MB recommended)
Disk: 500 MB (G03 storage); and 500 MB or more (scratch space)
Таблэтка: Не требуется
Описание: Программа для молекулярного моделирования и квантово-химических расчетов.
Доп. информация: * New keywords for generating hyperfine tensors: Output=SpinRotation (synonym for NMR Output=Pickett), Output=RotationalConstants (synonym for Freq=VibRot Output=Pickett), and Output=QuarticCentrifugal (synonym for Freq=(VibRot,Anharm) Output=Pickett)
* Freq and NMR can now both be on the same route for HF and DFT (not for MP2).
* Improvements in work allocation for shared-memory parallelism in MP2 and the triples part of MP4/CCSD(T).
* The M05 and M05-2X functionals have been added.
Functional Differences in Rev E.01
The keyword "3-21G**" was previously accepted as a basis set. This basis was never defined in the literature, and the keyword put polarization functions on H and second-row atoms but not on first-row atoms, which is not a useful combination. Now this keyword generates an error message. If polarization functions on H and S but not C are really desired, this can still be done using general basis set input.
Bugs Fixed in Rev E.01
* A bug which could cause post-SCF calculations with SCF=Symm on the route to fail was fixed.
* Some memory allocation problems when using file systems with huge block sizes were fixed.
* A problem with the orientation of some tensors produced by Output=Picket when symmetry was in use was fixed.
* BOMD=GradientOnly now works.
* A bug preventing geometry optimization at the MP2 level in the presence of an external electric field has been fixed.
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