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【求助】关于spin unristricted的选择问题
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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 |
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'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
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9楼2009-02-25 08:37:53
10楼2009-02-25 10:35:27