| 查看: 1477 | 回复: 6 | ||||
| 当前主题已经存档。 | ||||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 maomao1210 的 16 个金币 | ||||
maomao1210金虫 (正式写手)
|
[交流]
【求助】谁能详解一 下这个基组(cc-PVDZ)的含义？
|
|||
|
# aug-cc-pVDZ EMSL Basis Set Exchange Library 3/11/09 4:49 PM # Elements References # -------- ---------- # H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). # He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). # Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). # Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) # Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). # Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). # # Elements References # -------- --------- # H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). # He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). # B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96, # 6796 (1992). # Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). # BASIS "ao basis" PRINT #BASIS SET: (5s,2p) -> [3s,2p] H S 13.0100000 0.0196850 1.9620000 0.1379770 0.4446000 0.4781480 H S 0.1220000 1.0000000 H S 0.0297400 1.0000000 H P 0.7270000 1.0000000 H P 0.1410000 1.0000000 #BASIS SET: (10s,5p,2d) -> [4s,3p,2d] C S 6665.0000000 0.0006920 -0.0001460 1000.0000000 0.0053290 -0.0011540 228.0000000 0.0270770 -0.0057250 64.7100000 0.1017180 -0.0233120 21.0600000 0.2747400 -0.0639550 7.4950000 0.4485640 -0.1499810 2.7970000 0.2850740 -0.1272620 0.5215000 0.0152040 0.5445290 C S 0.1596000 1.0000000 C S 0.0469000 1.0000000 C P 9.4390000 0.0381090 2.0020000 0.2094800 0.5456000 0.5085570 C P 0.1517000 1.0000000 C P 0.0404100 1.0000000 C D 0.5500000 1.0000000 C D 0.1510000 1.0000000 END 哪位大侠能详解一下这个基组的含义？列行数据代表什么意思？？？感激不尽。。 [ Last edited by lei0736 on 2009-3-13 at 11:09 ] |
回复此楼» 收录本帖的淘帖专辑推荐
 高斯计算总结 |
» 猜你喜欢
基金正文30页指的是报告正文还是整个申请书
已经有9人回复
-
哈尔滨工业大学（深圳）绿色化学团队招收2026年秋季入学博士生
已经有11人回复
-
物理化学论文润色/翻译怎么收费?
已经有207人回复
-
澳大利亚昆士兰科技大学PhD博士奖学金
已经有0人回复
-
【211博士招生】环境化学、地学、毒理方向，擅长污染物迁移转化降解、计算模拟者优先
已经有17人回复
-
求助如何利用vasp计算磁光克尔效应
已经有1人回复
-
070300总分298求调剂
已经有2人回复
-
一志愿厦门大学化学学硕307求调剂
已经有13人回复
-
理论与计算化学方向调剂——初试388分（数学144）
已经有1人回复
-
硕士研究生调剂
已经有0人回复
maomao1210
金虫 (正式写手)
- 应助: 2 (幼儿园)
- 金币: 1432.8
- 散金: 242
- 红花: 16
- 沙发: 1
- 帖子: 991
- 在线: 442.1小时
- 虫号: 253215
- 注册: 2006-05-20
- 性别: MM
- 专业: 考古理论
2楼2009-03-13 09:11:45
3楼2009-03-13 21:32:55
maomao1210
金虫 (正式写手)
- 应助: 2 (幼儿园)
- 金币: 1432.8
- 散金: 242
- 红花: 16
- 沙发: 1
- 帖子: 991
- 在线: 442.1小时
- 虫号: 253215
- 注册: 2006-05-20
- 性别: MM
- 专业: 考古理论
4楼2009-03-13 21:42:17
★ ★ ★ ★ ★ ★
xuefei06(金币+3,VIP+0):thanks！ 3-13 23:37
maomao1210(金币+3,VIP+0):虽然是copy维基百科里面的，还是表示感谢。 3-14 09:29
xuefei06(金币+3,VIP+0):thanks！ 3-13 23:37
maomao1210(金币+3,VIP+0):虽然是copy维基百科里面的，还是表示感谢。 3-14 09:29
|
cc-pvdz=correlation consistent polarized valence double zeta Correlation consistent basis sets Some of the most widely used basis sets are those developed by Dunning and coworkers, since they are designed to converge systematically to the complete basis set (CBS) limit using extrapolation techniques. For first- and second-row atoms, the basis sets are cc-pVNZ where N=D,T,Q,5,6,... (D=double, T=triples, etc.). The 'cc-p', stands for 'correlation consistent polarized' and the 'V' indicates they are valence only basis sets. They include successively larger shells of polarization (correlating) functions (d, f, g, etc.). More recently these 'correlation consistent polarized' basis sets have become widely used and are the current state of the art for correlated or post Hartree-Fock calculations. Examples of these are: cc-pVDZ - Double-zeta cc-pVTZ - Triple-zeta cc-pVQZ - Quadruple-zeta cc-pV5Z - Quintuple-zeta, etc. aug-cc-pVDZ, etc. - Augmented versions of the preceding basis sets with added diffuse functions For third-row atoms, additional functions are necessary; these are the cc-pV(N+d)Z basis sets. Even larger atoms require the cc-pVNZ-PP and cc-pVNZ-DK families of basis sets, where PP and DK stand for pseudopotential and Douglas-Kroll, respectively. These basis sets can be augmented with core functions for geometric and nuclear property calculations, and with diffuse functions for electronic excited-state calculations, electric field property calculations, and long-range interactions, such as van der Waals forces. A recipe for constructing additional augmented functions exists; as many as five augmented functions have been used in second hyperpolarizability calculations in the literature. Because of the rigorous construction of these basis sets, extrapolation can be done for almost any property. H-He B-Ne Al-Ar cc-pVDZ [2s1p] → 5 func. [3s2p1d] → 14 func. [4s3p1d] → 18 func. cc-pVTZ [3s2p1d] → 14 func. [4s3p2d1f] → 30 func. [5s4p2d1f] → 34 func. cc-pVQZ [4s3p2d1f] → 30 func. [5s4p3d2f1g] → 55 func. [6s5p3d2f1g] → 59 func. To understand how to get the number of functions take the cc-pVDZ basis set for H: There are two s (L=0) orbitals and one p (L=1) orbital that has 3 components along the z axis (mL=-1,0,1) corresponding to px, py and pz. Thus, five spatial orbitals in total. Note that each orbital can hold two electrons of opposite spin. [ Last edited by purplekey on 2009-3-13 at 22:08 ] |
5楼2009-03-13 21:58:18
★
maomao1210(金币+1,VIP+0):呵呵，没明白这个妹妹的意思 3-14 09:42
maomao1210(金币+1,VIP+0):呵呵，没明白这个妹妹的意思 3-14 09:42
|
。。。。。。 [ Last edited by stereochemistry on 2009-3-14 at 01:50 ] |
6楼2009-03-14 01:49:22
maomao1210
金虫 (正式写手)
- 应助: 2 (幼儿园)
- 金币: 1432.8
- 散金: 242
- 红花: 16
- 沙发: 1
- 帖子: 991
- 在线: 442.1小时
- 虫号: 253215
- 注册: 2006-05-20
- 性别: MM
- 专业: 考古理论
7楼2009-03-14 09:43:23
