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hp713747

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[求助] G3CEP方法已有1人参与

有哪位大侠使过G3CEP这个方法，在使用上有些不明白，它和G3的区别只是将基组改了么，求赐教~

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1楼 2014-02-26 08:54:04

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tawfischer

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★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
gkf高: 金币+3 2014-02-28 09:23:47
hp713747: 金币+5, ★有帮助 2014-03-03 10:02:50

THE JOURNAL OF CHEMICAL PHYSICS135, 034106 (2011), Compact effective pseudopotential (CEP) is adapted in the G3 theory providing a theoretical alternative referred to as G3CEP for calculations involving the first-, second-, and non-transition third-row elements. These modifications tried to preserve as much as possible the original characteristics of G3. G3CEP was used in the study of 247 enthalpies of formation, 22 atomization energies, 104 ionization potentials, 63 electron affinities, and 10 proton affinities, resulting in the calculation of 446 species for the first-, second-, and third-row atoms. The final average total absolute deviation was of 1.29 kcal mol−1 against 1.16 kcal mol−1 from all-electron G3 for the same calculations. The CPU time has been reduced by 7% to 56%, depending on the size of the molecules and the type of atoms
considered.© 2011 American Institute of Physics. [doi:10.1063/1.3609241]. 没有什么特别的用了赝势，算的快了，精度高了。

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2楼2014-02-27 22:53:00

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hp713747

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2楼: Originally posted by tawfischer at 2014-02-27 22:53:00
THE JOURNAL OF CHEMICAL PHYSICS135, 034106 (2011), Compact effective pseudopotential (CEP) is adapted in the G3 theory providing a theoretical alternative referred to as G3CEP for calculations involv ...

谢谢你的回复，我知道在程序上G3CEP对以能量等相关参数的计算做了一些修改和拟合，但是操作和实际的计算中做了哪些改动呢

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3楼2014-03-03 10:02:34

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