网站防火墙
网站防火墙
您的请求过于频繁，已被网站管理员设置拦截！
可能原因：您对该页面的访问过于频繁
如何解决：
1）稍等一段时间重新访问；
2）如网站托管，请联系空间提供商；
3）普通网站访客，清理浏览器Cookie之后重新访问，或直接联系网站管理员；小木虫 --- 500万硕博科研人员喜爱的学术科研平台
&&查看话题
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。
& && & 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
#p opt casscf(2,2,nroot=2)/gen&&scfcyc=200 scfcon=5 guess=read iop(2/16=2)
Title Card Required
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.
& &B2& && && && & 1.
& &B3& && && && & 1.
& &B4& && && && & 1.
& &B5& && && && & 0.
& &B6& && && && & 1.
& &B7& && && && & 1.
& &B8& && && && & 1.
& &B9& && && && & 1.
& &B10& && && && &3.
& &B11& && && && &3.
& &B12& && && && &0.
& &B13& && && && &4.
& &B14& && && && &3.
& &B15& && && && &0.
& &B16& && && && &1.
& &A1& && && &&&107.
& &A2& && && &&&107.
& &A3& && && &&&108.
& &A4& && && &&&125.
& &A5& && && &&&121.
& &A6& && && &&&126.
& &A7& && && &&&126.
& &A8& && && &&&130.
& &A9& && && &&&118.
& &A10& && && & 124.
& &A11& && && & 123.
& &A12& && && & 150.
& &A13& && && & 148.
& &A14& && && & 121.
& &A15& && && &&&61.
& &D1& && && && & 0.
& &D2& && && && & 0.
& &D3& && && &&&180.
& &D4& && && &&&180.
& &D5& && && &&&180.
& &D6& && && &&&180.
& &D7& && && &&&180.
& &D8& && && &&&168.
& &D9& && && &&&180.
& &D10& && && &&&61.
& &D11& && && & 156.
& &D12& && && & 180.
& &D13& && && & 112.
& &D14& && && && &0.
6-31g**+sp
主要问题在于
6-31g**+sp
对不对？谢谢您
研究生必备与500万研究生在线互动！
扫描下载送金币
浏览器进程
打开微信扫一扫
随时随地聊科研