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标题: tzvp和tzvpp的定义为什么一样？ [打印本页]

作者
Author: 冬天一起堆雪人 时间: 2025-3-31 15:31
标题: tzvp和tzvpp的定义为什么一样？
Turbomole基组库中下载def2-TZVP和def2-TZVPP的定义发现是一样的，那多一个极化函数是如何体现的？
def2-TZVP Basis set for Po in Gaussian-format****Po 0S 5 1.00 6744.8211765 0.76891556363E-04 744.41892532 0.71284827354E-03 131.04029309 0.22057583958E-02 19.662021030 -0.64364713744 16.623025609 0.91997150546S 2 1.00 23.094002965 -0.70404410177E-01 6.9707398381 0.97886540086S 1 1.00 1.8497377593 1.0000000000S 1 1.00 0.93082999263 1.0000000000S 1 1.00 0.28673026462 1.0000000000S 1 1.00 0.10979212169 1.0000000000P 3 1.00 253.99024497 0.83876362116E-04 9.8712718748 0.24572710458 7.4489893496 -0.44297763661P 4 1.00 8.9027395407 -0.13798250445 5.7414667465 0.26304005326 1.9896329823 0.66225846161 0.94703210822 0.39547051892P 1 1.00 0.37071136280 1.0000000000P 1 1.00 0.15554706086 1.0000000000P 1 1.00 0.61173720818E-01 1.0000000000D 6 1.00 67.943077046 0.48919125336E-03 14.914219894 0.10157120776E-01 7.2973948305 -0.69943263066E-01 2.6826784400 0.26244730680 1.4374143009 0.42702361494 0.73903797417 0.32502435477D 1 1.00 0.35838153281 1.0000000000D 1 1.00 0.15000000000 1.0000000000F 1 1.00 .33275 1.0000000F 1 1.00 1.4 1.0000000000! F. Weigend, R. Ahlrichs; Phys. Chem. Chem. Phys. 7, 3297 (2005).****PO 0PO-ECP 3 60f POTENTIAL 42 5.01327000 17.428295002 4.98464000 23.380353002 1.32676000 0.163392002 1.52875800 0.32456600s-f POTENTIAL 62 13.27722700 283.244706002 8.39951800 62.396461002 5.01327000 -17.428295002 4.98464000 -23.380353002 1.32676000 -0.163392002 1.52875800 -0.32456600p-f POTENTIAL 82 10.66568200 71.991716002 9.28375300 143.971871002 6.87274900 4.949615002 6.32615000 9.740499002 5.01327000 -17.428295002 4.98464000 -23.380353002 1.32676000 -0.163392002 1.52875800 -0.32456600d-f POTENTIAL 82 8.21486600 36.378383002 8.00869600 54.562715002 5.05522700 9.889499002 4.78255300 14.693877002 5.01327000 -17.428295002 4.98464000 -23.380353002 1.32676000 -0.163392002 1.52875800 -0.32456600! K.A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg; J. Chem. Phys. 119, 11113 (2003).
def2-TZVPP Basis set for Po in Gaussian-format****Po 0S 5 1.00 6744.8211765 0.76891556363E-04 744.41892532 0.71284827354E-03 131.04029309 0.22057583958E-02 19.662021030 -0.64364713744 16.623025609 0.91997150546S 2 1.00 23.094002965 -0.70404410177E-01 6.9707398381 0.97886540086S 1 1.00 1.8497377593 1.0000000000S 1 1.00 0.93082999263 1.0000000000S 1 1.00 0.28673026462 1.0000000000S 1 1.00 0.10979212169 1.0000000000P 3 1.00 253.99024497 0.83876362116E-04 9.8712718748 0.24572710458 7.4489893496 -0.44297763661P 4 1.00 8.9027395407 -0.13798250445 5.7414667465 0.26304005326 1.9896329823 0.66225846161 0.94703210822 0.39547051892P 1 1.00 0.37071136280 1.0000000000P 1 1.00 0.15554706086 1.0000000000P 1 1.00 0.61173720818E-01 1.0000000000D 6 1.00 67.943077046 0.48919125336E-03 14.914219894 0.10157120776E-01 7.2973948305 -0.69943263066E-01 2.6826784400 0.26244730680 1.4374143009 0.42702361494 0.73903797417 0.32502435477D 1 1.00 0.35838153281 1.0000000000D 1 1.00 0.15000000000 1.0000000000F 1 1.00 .33275 1.0000000F 1 1.00 1.4 1.0000000000! F. Weigend, R. Ahlrichs; Phys. Chem. Chem. Phys. 7, 3297 (2005).****PO 0PO-ECP 3 60f POTENTIAL 42 5.01327000 17.428295002 4.98464000 23.380353002 1.32676000 0.163392002 1.52875800 0.32456600s-f POTENTIAL 62 13.27722700 283.244706002 8.39951800 62.396461002 5.01327000 -17.428295002 4.98464000 -23.380353002 1.32676000 -0.163392002 1.52875800 -0.32456600p-f POTENTIAL 82 10.66568200 71.991716002 9.28375300 143.971871002 6.87274900 4.949615002 6.32615000 9.740499002 5.01327000 -17.428295002 4.98464000 -23.380353002 1.32676000 -0.163392002 1.52875800 -0.32456600d-f POTENTIAL 82 8.21486600 36.378383002 8.00869600 54.562715002 5.05522700 9.889499002 4.78255300 14.693877002 5.01327000 -17.428295002 4.98464000 -23.380353002 1.32676000 -0.163392002 1.52875800 -0.32456600! K.A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg; J. Chem. Phys. 119, 11113 (2003).

作者
Author: Stardust0831 时间: 2025-3-31 22:28
对于某些元素，def2-TZVPP会比def2-TZVP有更多的极化函数，但不是所有元素都会多一个极化函数。
两者的使用场景不太一样。def2-TZVP是给普通泛函用的，def2-TZVPP是给双杂化泛函、post-HF和多参考计算用的。

作者
Author: sobereva 时间: 2025-4-1 00:21
看def2的原文，了解对什么元素一样对什么元素不一样（H、d族金属等），不要根据名字想当然

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