| 查看: 608 | 回复: 4 | |||
| 当前主题已经存档。 | |||
[交流]
做opt时出错,请高人指点
|
|||
|
我在做有机结构opt和freq时,出错了,请各位帮忙解决.出错信息如下: ange of M.O.s used for correlation: 1 712 NBasis= 712 NAE= 117 NBE= 117 NFC= 0 NFV= 0 NROrb= 712 NOA= 117 NOB= 117 NVA= 595 NVB= 595 **** Warning!!: The largest alpha MO coefficient is 0.15970496D+02 PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 1 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 53 passes doing MaxLOS=2. Estimated number of processors is: 3 FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=TT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. There are 159 degrees of freedom in the 1st order CPHF. 159 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 157 vectors were produced by pass 1. 156 vectors were produced by pass 2. 156 vectors were produced by pass 3. Erroneous read. Read -1 instead of 12183744. fd = 4 g_read |
回复此楼» 猜你喜欢
已知面上挂了，小学校实验方向无平台，感觉太难了
已经有26人回复
-
大湾区大学刘天辉课题组招收2026级博士生（与中山大学物理学院联合培养）
已经有22人回复
-
物理化学论文润色/翻译怎么收费?
已经有143人回复
-
求助各位大佬，球球了，在这科萨头
已经有0人回复
-
PbS量子点紫外吸收
已经有0人回复
-
比利时鲁汶大学与国家留学基金委共同资助博士研究生CSC-KU Leuven PhD Scholarship
已经有0人回复
-
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？
已经有2人回复
-
伦敦大学学院Benjamin Moss博士招收人工智能、原位光谱、催化相关26年博士生
已经有11人回复
-
Chemical Bonding at Surfaces and Interfaces,最经典的一本表面上化学相互作用教材
已经有0人回复
-
中国科学院成都山地灾害与环境研究所2026年特别研究助理（博士后）招聘启事
已经有0人回复
yyx19840628
木虫 (著名写手)
鹰的眼睛，狼的耳朵，豹的速 ...
- 应助: 4 (幼儿园)
- 贵宾: 0.41
- 金币: 3521.9
- 散金: 50
- 红花: 8
- 帖子: 2321
- 在线: 129小时
- 虫号: 508615
- 注册: 2008-02-21
- 性别: MM
- 专业: 环境污染化学
2楼2008-12-09 16:43:52
3楼2008-12-09 20:29:08
4楼2008-12-09 20:32:20
5楼2008-12-09 21:39:51