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[求助]
求助G3large自定義基組 已有1人參與
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G3large基組，文章中說列在一個(gè)網(wǎng)站里，http://chemistry.anl.gov/compmat/，但是這個(gè)網(wǎng)站已經(jīng)廢棄，找到一個(gè)帖子上有G3large基組，但是我用這個(gè)自定義基組重復(fù)不了文獻(xiàn)的數(shù)據(jù)，唯一不確定的是G3large基組正確與否，有沒有大俠幫忙告知一下G3large的自定義基組？不勝感激�。。� This file contains the G3large basis set used in the MP2(full) calculation in G3 theory. Reference: "Gaussian-3 theory for molecular energies of first- and second-row compound" L.A. Curtiss, K. Raghavachari, P.C. Redfern, V.Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998). -H 0 S 3 1.00 0.3386500000D+02 0.2549380000D-01 0.5094790000D+01 0.1903730000D+00 0.1158790000D+01 0.8521610000D+00 S 1 1.00 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.1027410000D+00 0.1000000000D+01 S 1 1.00 0.3600000000D-01 0.1000000000D+01 P 1 1.00 0.1500000000D+01 0.1000000000D+01 P 1 1.00 0.3750000000D+00 0.1000000000D+01 **** -C 0 S 6 1.00 0.4563240000D+04 0.1966650000D-02 0.6820240000D+03 0.1523060000D-01 0.1549730000D+03 0.7612690000D-01 0.4445530000D+02 0.2608010000D+00 0.1302900000D+02 0.6164620000D+00 0.1827730000D+01 0.2210060000D+00 SP 3 1.00 0.2096420000D+02 0.1146600000D+00 0.4024870000D-01 0.4803310000D+01 0.9199990000D+00 0.2375940000D+00 0.1459330000D+01 -0.3030680000D-02 0.8158540000D+00 SP 1 1.00 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.3130000000D+00 0.1000000000D+01 F 1 1.00 0.8000000000D+00 0.1000000000D+01 P 1 1.00 0.16000000000000D+02 0.1000000000D+01 D 1 1.00 0.15000000000000D+02 0.1000000000D+01 **** -O 0 S 6 1.00 0.8588500000D+04 0.1895150000D-02 0.1297230000D+04 0.1438590000D-01 0.2992960000D+03 0.7073200000D-01 0.8737710000D+02 0.2400010000D+00 0.2567890000D+02 0.5947970000D+00 0.3740040000D+01 0.2808020000D+00 SP 3 1.00 0.4211750000D+02 0.1138890000D+00 0.3651140000D-01 0.9628370000D+01 0.9208110000D+00 0.2371530000D+00 0.2853320000D+01 -0.3274470000D-02 0.8197020000D+00 SP 1 1.00 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.6460000000D+00 0.1000000000D+01 F 1 1.00 0.1400000000D+01 0.1000000000D+01 P 1 1.00 0.27000000000000D+02 0.1000000000D+01 D 1 1.00 0.16000000000000D+02 0.1000000000D+01 **** |
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