| 查看: 939 | 回复: 9 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】关于spin unristricted的选择问题
|
|||
|
我计算的是材料的偶极矩，我想知道，这个spin unristricted是不是要选定啊？如果选定了，后续怎么选择呢？ 急问，请大家交流一下啊 |
回复此楼» 猜你喜欢
天津大学招2026.09的博士生，欢迎大家推荐交流（博导是本人）
已经有5人回复
-
有院领导为了换新车，用横向课题经费买了俩车
已经有5人回复
-
有时候真觉得大城市人没有县城人甚至个体户幸福
已经有9人回复
-
CSC & MSCA 博洛尼亚大学能源材料课题组博士/博士后招生｜MSCA经费充足、排名优
已经有6人回复
-
同年申请2项不同项目，第1个项目里不写第2个项目的信息，可以吗
已经有3人回复
-
面上项目申报
已经有3人回复
-
酰胺脱乙酰基
已经有9人回复
-
博士延得我，科研能力直往上蹿
已经有7人回复
-
面上基金申报没有其他的参与者成吗
已经有5人回复
-
遇见不省心的家人很难过
已经有22人回复
» 本主题相关商家推荐: (我也要在这里推广)
9楼2009-02-25 08:37:53
2楼2009-02-24 17:36:13
zxzj05
荣誉版主 (著名写手)
- 1ST强帖: 1
- 应助: 0 (幼儿园)
- 贵宾: 1.242
- 金币: 5912.5
- 红花: 2
- 帖子: 1528
- 在线: 144.5小时
- 虫号: 406147
- 注册: 2007-06-18
- 性别: GG
- 专业: 金属功能材料
- 管辖: 第一性原理
★
wwj_0905(金币+1,VIP+0):非常感谢，说的很清楚 2-24 22:25
wwj_0905(金币+1,VIP+0):非常感谢，说的很清楚 2-24 22:25
|
'spin-unrestricted'意味着 'spin-polarized' ， 所以，偶极矩最好还是应该选上'spin-unrestricted' MS中自选多重度设置 Spin unrestricted: When checked, indicates that the calculation will be performed using different orbitals for different spins. This is known as a 'spin-unrestricted' or 'spin-polarized' calculation. If unchecked, the calculation uses the same orbitals for alpha and beta spins. This is known as a 'spin-restricted' or 'non-spin-polarized' calculation. Default = unchecked. Use formal spin as initial: When checked, indicates that the initial value for the number of unpaired electrons for each atom will be taken from the formal spin introduced for each atom. This starting value will be subsequently optimized during the calculation. Default = checked. Note. This option is enabled only if the Spin unrestricted checkbox is checked. Multiplicity: Select the multiplicity from the dropdown list to perform a calculation on a specific spin state. Available options are: Auto Singlet Doublet Triplet Quartet Quintet Sextet Septet Octet When Auto is selected, DMol3 will attempt to determine the ground spin state by performing a spin-unrestricted calculation. Note. This option is enabled only if the Spin unrestricted checkbox is checked and the Use formal spin as initial checkbox is unchecked. Note. There is one limitation to specifying the spin state: it is not possible to force DMol3 to perform an unrestricted singlet calculation. If you check the Spin unrestricted checkbox and set the Multiplicity to Singlet, the results will be the same as if you used the Auto setting. Note. In the case of a periodic system, the multiplicity refers to the spin state of the electrons in a single unit cell. |
5楼2009-02-24 21:01:43
6楼2009-02-24 22:31:07