| 查看: 466 | 回复: 2 | |||
| 当前主题已经存档。 | |||
[交流]
自旋污染求助
|
|||
|
最近做的一个体系自旋污染大的惊人，请教高手 输入：# b3lyp/6-311+g(2d,p) pop=NBO scf=(maxcycle=500, tight) Charge = 0 Multiplicity = 2 输出： SCF Done: E(UB+HF-LYP) = -5204.25052453 A.U. after 32 cycles Convg = 0.6735D-08 -V/T = 2.0016 S**2 = 1.9323 Annihilation of the first spin contaminant: S**2 before annihilation 1.9323, after 2.5168 高斯公司回信：I agree that this is a large value for S**2 but this really is a statement about system rather than something you can control. 1) have you check the stability of the wavefunction? You have a number of negative eigenvalues, run STABLE=Opt Guess=Read 2) are you sure that a doublet is the lowest energy state, a large value for S**2 says the alpha and beta orbitals are different, this can occur if you have the highest beta occupied different from the alpha orbitals where it may be unoccupied. Again stability may switch this or higher spin states may be more stable. Try both of these. 可我做了STABLE=Opt 后发现波函数是稳定的 Eigenvectors of the stability matrix: Eigenvector 1: ?Spin -A' Eigenvalue= 0.0295043 111A ->112A 0.93202 110B ->111B -0.18620 110B ->113B -0.10726 The wavefunction is stable under the perturbations considered. The wavefunction is already stable. The wavefunction is already stable. 而且我也作了四重态，发现二重态比四重态的能量低，现在不知道该怎么办了，还请高手指点， 谢谢！ |
回复此楼» 猜你喜欢
博士生招生, 材料模拟方向，University of South Carolina
已经有0人回复
-
Postdoc position, materials simulations/machine learning, U. of South Carolina
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有57人回复
-
祈福青基
已经有34人回复
-
香港中文大学（深圳）2026年招聘公告
已经有0人回复
-
牛来！米来！面来！
已经有8人回复
-
2027申博咨询
已经有11人回复
-
寻求CrC2Al的cif文件，感谢
已经有0人回复
-
ORCA 纯新手向入门指南0.7版
已经有0人回复
-
哈尔滨工业大学（深圳）绿色合成化学团队招收27年春季或秋季入学的博士生
已经有5人回复
-
吉林大学化学学院理论化学研究所刘靖尧教授课题组招收2027级申请考核制博士研究生
已经有0人回复
beefly
专家顾问 (职业作家)
地沟油冶炼专家
-
专家经验: +459 - QC强帖: 12
- 应助: 88 (初中生)
- 金币: 13386
- 散金: 27307
- 红花: 302
- 帖子: 4685
- 在线: 929小时
- 虫号: 408372
- 注册: 2007-06-21
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 计算模拟
2楼2008-01-13 01:03:03
3楼2008-01-13 20:31:57
