第一眼看这图有点懵，仔细看看解说，原来如此

hakuna · 发表于 Post on 2018-2-6 12:09:40

Compared to the AVX version of Gaussian 09, the AVX version of Gaussian 16 is slower. This is because that in order to guarantee the calculation accuracy of several new calculation types (eg, TD-DFT frequency and anharmonic ROA, etc.) in Gaussian 16, the default integration accuracy was improved from to , and also the default DFT grid has been changed from FineGrid to UltraFine. On the other hand, the newly supported AVX2 version of Gaussian16 achieves a speed increase of 1.24 to 1.35 times compared to the AVX version of Gaussian16. Compared to SSE4 version and AVX version of Gaussian 09 (our benchmark article), compared with the effect that only speed increase of about 1.12 to 1.14 times, the AVX 2 version of Gaussian16 works very effectively.

sobereva · 发表于 Post on 2018-2-6 12:21:43

正是因为G16这个弱智默认设定，我用G16，除非用明尼苏达系列泛函以及要求高精度收敛等情况，一律都写int(fine,acc2e=10)

kyuu · 发表于 Post on 2018-2-6 21:43:14

提起这个就来气，高斯官培上说，g16现在做的比g09好得多了，以前难收敛的情况现在都很少见了，用09算dft就按g16默认的精度来，效果好得多。mmp, 回来g09就没怎么收敛过

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[科研杂谈] 第一眼看这图有点懵，仔细看看解说，原来如此

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