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[交流] 文献中一段话看了好几遍还不是很懂，希望有经验的高手指教一下。小弟感激不尽。

The ground-state geometry of pyrrole–water（PWn ）. clusters was optimized at the restricted Hartree–Fock （RHF） level. Optimization of the 1πσ* excited-state geometry was performed using the complete-active-space self-consistent-field （CASSCF） method. The standard split-valence double zeta Gaussian basis set 6-31G** with polarization functions on all atoms was used. For the excited-state optimizations this basis set was supplemented with a set of s and p diffuse Gaussian
functions localized at a floating center. The nuclear geometry of the cluster in the 1πσ*) state （including the position of the floating center） and the exponent of the s and p diffuse functions were optimized in a self-consistent manner until the energy change was below the threshold for optimization.
A similar technique has been used in calculations of the dipole bound anions of molecular complexes.The active space for the CASSCF calculations includes all π valence orbitals of the pyrrole ring and the σ* orbital. The active space thus correlates six electrons in six orbitals. Cs symmetry of the PWn Cluster was imposed in the course of the geometry optimization. Within the Cs point group the wave function of the 1πσ* state transforms according to the non-totally symmetric A'' presentation and thus cannot collapse to the ground state. The geometry optimizations were performed with the GAMESS package. To incorporate electron-correlation effects for the excited states, single-point calculations at optimized geometries along the reaction path were performed with the aid of the CASPT2 method(second-order perturbation theory based on the CASSCF reference). The CASPT2 calculations were performed with the MOLCAS-4 package , using the ANO-L basis set of split-valence doublezeta quality with polarization functions on all atoms and diffuse s and p Gaussian functions at the floating center.

红色字体到底是什么意思？the exponent of the s and p diffuse functions 这个指数是指什么。

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1楼 2012-06-15 09:51:18

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beefly

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行云流水cs(金币+1): 谢谢参与
gmy1990: 金币+2 2012-06-15 11:38:13

找一个Gaussian轨道量子化学程序的说明书，翻到基组部分

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2楼2012-06-15 11:07:15

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行云流水cs

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引用回帖:

2楼: Originally posted by beefly at 2012-06-15 11:07:15
找一个Gaussian轨道量子化学程序的说明书，翻到基组部分

beefly：
   您好！能不能麻烦你跟我说一下你对这段话的大概理解啊。我看了说明书，对这篇文献中的红色字体部分还是不太懂。我自己对这篇文献的理解是采用一个Bq（空原子），在Bq上添加了弥散函数。
我的输入格式如下：你觉得可以吗？

%chk=/home/kevin/2py/pyrrole/pyrrole-2h2o-5.chk
%mem=120MW
%nproc=2
#p opt casscf(2,2,nroot=2)/gen  scfcyc=200 scfcon=5 guess=read iop(2/16=2)

Title Card Required

0 1
C
C                1             B1
C                2             B2 1             A1
C                3             B3 2             A2 1             D1
N                4             B4 3             A3 2             D2
H                5             B5 4             A4 3             D3
H                1             B6 5             A5 4             D4
H                2             B7 1             A6 5             D5
H                3             B8 2             A7 1             D6
H                4             B9 3             A8 2             D7
H                5          B10 4             A9 3             D8
O                5          B11 4          A10 3             D9
H                12          B12 5          A11 4          D10
H                4          B13 3          A12 2          D11
O                4          B14 3          A13 2          D12
H                15          B15 4          A14 3          D13
Bq             12          B16 5          A15 4          D14

B1          1.40129083
B2          1.43475975
B3          1.40161749
B4          1.39141765
B5          0.98398381
B6          1.08903808
B7          1.08475289
B8          1.08444796
B9          1.08922779
B10          3.99463179
B11          3.38811506
B12          0.95161917
B13          4.02466221
B14          3.43671240
B15          0.97058604
B16          1.20538536
A1          107.17528048
A2          107.20363479
A3          108.39629274
A4          125.59202429
A5          121.49668673
A6          126.43705968
A7          126.36679878
A8          130.12390032
A9          118.26623522
A10       124.21229592
A11       123.63943243
A12       150.96424551
A13       148.43664181
A14       121.08950356
A15          61.76902118
D1          0.00000000
D2          0.00000000
D3          180.00000000
D4          180.00000000
D5          180.00000000
D6          180.00000000
D7          180.00000000
D8          168.55418017
D9          180.00000000
D10          61.79278004
D11       156.77675740
D12       180.00000000
D13       112.07330391
D14          0.00000000

C N H O 0
6-31g**
****
Bq 0
6-31g**+sp
****

主要问题在于
Bq 0
6-31g**+sp
****

对不对？谢谢您

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3楼2012-06-15 17:04:40

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