标题: 求助：MOF材料截取重复片段算单点能SCF不收敛以及自旋等问题 [打印本页] 作者Author: fdy哈哈哈 时间: 2022-9-13 10:51 标题: 求助：MOF材料截取重复片段算单点能SCF不收敛以及自旋等问题 请教各位老师，我从ZIF-8晶胞中截取了一重复片段，该晶胞是由金属Zn和2-甲基咪唑（5元含N杂环）配位组成。片段是一个六元环，一共204个原子，包含C H N Zn。我想按比例的把片段中的Zn替换成Co，计算掺杂金属Co后对体系的电子密度的影响。图片中是替换了一个Co的情况。我先是进行结构优化，结构优化我是在MS中的Dmol3模块中进行的，之前也试过在gaussian中进行opt，但是结构总是散掉。C H N用了6-311G**，金属用def2TZVP，SCF不收敛我参照了sob老师的贴子解决SCF不收敛问题的方法 - 思想家公社的门口：量子化学·分子模拟·二次元 (sobereva.com)，依次试了下来，但还是不行。下面是我的输入文件：
ps：有一个问题，我截取片段后整体是呈电中性的，那为什么自旋是2呢？我调成0算过，但是报错： The combination of multiplicity 1 and 945 electrons is impossible.
0 2
C 5.82020000 9.58550000 0.30150000
H 5.56290000 9.39260000 -0.73840000
N 7.13050000 9.54100000 0.74530000
C 10.03510000 11.88280000 -0.42810000
C 8.74470000 12.56820000 -0.69680000
H 8.02760000 12.41750000 0.12930000
H 8.25440000 12.19000000 -1.61050000
H 8.92460000 13.64610000 -0.81120000
C 6.37230000 13.34210000 4.15040000
C 5.86860000 13.62020000 2.77970000
H 6.31710000 12.94000000 2.03540000
H 4.77540000 13.49490000 2.70110000
H 6.12750000 14.65360000 2.50810000
C 5.01140000 9.92790000 1.35960000
H 3.93460000 10.07760000 1.40400000
N 5.81790000 10.09780000 2.47200000
C 7.25670000 7.91320000 -2.90880000
C 8.37180000 9.71710000 -3.39090000
H 9.02500000 10.58120000 -3.26740000
C 6.72640000 6.75310000 -2.14670000
H 7.54400000 6.10310000 -1.78860000
H 6.15820000 7.06050000 -1.25180000
H 6.07000000 6.16120000 -2.79980000
N 8.07420000 8.88280000 -2.35400000
C 2.20740000 10.18430000 3.95940000
C 2.74210000 12.28820000 4.33500000
H 3.35750000 13.16150000 4.54130000
C 2.33000000 8.71370000 3.77300000
N 3.28970000 11.03420000 4.17620000
C 1.36320000 12.15280000 4.20060000
H 0.59490000 12.92430000 4.26520000
H 1.82570000 8.18080000 4.59830000
H 1.83180000 8.39290000 2.84250000
H 3.38020000 8.39080000 3.74750000
N 1.04640000 10.84220000 3.96350000
C 7.71570000 9.22750000 -4.53740000
H 7.72210000 9.64160000 -5.54680000
N 7.02300000 8.10690000 -4.22250000
C 6.10240000 8.08480000 11.98950000
C 5.42680000 6.99690000 12.74180000
H 6.17460000 6.31840000 13.18940000
H 4.84660000 7.40890000 13.58550000
H 4.76070000 6.39990000 12.10310000
C 9.34670000 3.08300000 12.31610000
C 8.01740000 3.09330000 12.98220000
C 5.32020000 3.00430000 9.60560000
H 4.98960000 1.97440000 9.72850000
N 6.65520000 3.33700000 9.53310000
C 4.57930000 4.16820000 9.52840000
H 3.50150000 4.31460000 9.57260000
N 5.45290000 5.22730000 9.40710000
H 7.72720000 4.12590000 13.24770000
H 8.05710000 2.53560000 13.93360000
H 7.23110000 2.66530000 12.34510000
C 6.67380000 -0.68020000 9.44130000
C 7.61910000 -0.41360000 11.38190000
H 8.20500000 0.03860000 12.18250000
C 6.26440000 -0.43280000 8.03510000
H 7.13910000 -0.39380000 7.36170000
H 5.73870000 0.53080000 7.91570000
H 5.59960000 -1.24230000 7.70380000
N 7.45460000 0.19670000 10.17400000
C 1.84120000 7.02360000 8.78470000
C 0.93220000 7.92840000 10.50090000
H 0.15350000 8.29650000 11.17040000
C 2.00110000 6.39360000 7.44930000
N 0.64320000 7.34420000 9.31330000
C 2.32860000 7.95520000 10.68800000
H 2.92170000 8.35420000 11.51140000
H 2.52450000 7.06470000 6.74580000
H 2.59610000 5.46480000 7.49060000
H 1.00820000 6.16480000 7.03730000
N 2.90540000 7.37520000 9.59730000
C 6.92740000 -1.64190000 11.33930000
H 6.83800000 -2.39640000 12.12260000
N 6.34230000 -1.79380000 10.12730000
C 7.09820000 9.86340000 2.05760000
C 8.29980000 10.00040000 2.92820000
Zn 8.73840000 9.07190000 -0.45080000
C 11.47900000 10.30470000 -0.03680000
H 11.88760000 9.30680000 0.12420000
N 10.15670000 10.51030000 -0.29990000
C 7.35080000 9.77090000 11.55780000
H 8.03930000 10.60240000 11.71970000
N 6.92710000 8.98190000 12.57110000
C 7.37580000 13.55450000 6.04950000
H 7.97330000 14.02960000 6.82890000
N 7.10580000 14.19510000 4.86740000
C 10.88530000 2.84850000 10.79990000
H 11.35160000 2.61830000 9.84190000
N 9.54980000 2.67080000 11.01290000
Zn 8.20610000 2.00450000 9.64500000
C 6.69910000 4.68930000 9.42330000
C 7.96030000 5.48200000 9.38330000
H 8.52910000 5.36360000 10.32150000
H 8.62820000 5.15690000 8.56840000
H 7.74650000 6.55150000 9.25670000
C 15.74690000 5.82480000 0.56900000
H 16.40520000 6.66590000 0.79450000
N 16.22540000 4.57560000 0.35740000
C 11.96720000 2.27650000 2.51830000
C 12.55250000 3.39240000 3.31540000
H 13.57790000 3.62470000 2.98070000
H 11.96900000 4.32240000 3.21420000
H 12.60090000 3.12600000 4.38000000
C 13.99430000 1.47860000 6.78530000
H 13.22010000 1.90610000 7.42240000
N 13.69630000 0.77840000 5.65260000
C 14.34290000 5.82190000 0.44120000
H 13.62410000 6.63260000 0.56280000
N 13.95480000 4.54940000 0.14350000
C 15.39820000 1.52570000 6.90430000
H 15.99440000 2.00200000 7.68490000
N 15.96560000 0.87040000 5.86600000
Zn 4.89670000 7.19140000 9.28700000
C 6.79060000 12.29300000 6.04580000
H 6.79570000 11.49750000 6.78890000
N 6.14720000 12.14790000 4.83570000
Co 5.16720000 10.60560000 4.25160000
C 11.44530000 3.35890000 11.98880000
H 12.48680000 3.62000000 12.18680000
N 10.47820000 3.49990000 12.92410000
C 6.76840000 9.34310000 10.34740000
H 6.88980000 9.72320000 9.33320000
N 5.97260000 8.26970000 10.62700000
H 8.42600000 11.04180000 3.26990000
H 8.22970000 9.37720000 3.83460000
H 9.20770000 9.71430000 2.38010000
C 12.11420000 11.56150000 -0.01940000
H 13.16730000 11.78680000 0.15820000
N 11.20360000 12.53460000 -0.26470000
C 10.47520000 6.52700000 -0.39570000
C 9.11380000 6.59290000 1.31160000
H 8.33010000 6.96730000 1.96760000
C 11.15460000 6.86670000 -1.67920000
N 9.50890000 7.28280000 0.18570000
C 10.09970000 1.07630000 7.38570000
C 8.80830000 2.71320000 6.73490000
H 8.02350000 3.46550000 6.78900000
C 10.70350000 -0.00990000 8.20940000
N 9.10990000 1.90230000 7.80810000
C 4.94940000 9.05210000 6.83770000
C 6.04840000 7.20260000 6.43400000
H 6.45970000 6.21160000 6.62100000
C 4.09970000 10.07200000 7.51520000
H 3.09640000 9.66710000 7.73130000
H 4.53010000 10.38740000 8.47980000
H 3.97240000 10.95950000 6.88090000
N 5.32820000 7.88100000 7.39850000
C 6.10210000 7.98150000 5.30150000
H 6.55800000 7.78500000 4.33390000
N 5.41220000 9.15420000 5.55880000
C 9.85730000 5.43190000 1.39030000
H 9.82100000 4.62520000 2.12000000
H 10.92770000 6.12140000 -2.46030000
H 12.25200000 6.88590000 -1.56990000
H 10.82650000 7.84760000 -2.04950000
N 10.71820000 5.39620000 0.31520000
C 9.63230000 2.36470000 5.68360000
H 9.68970000 2.76640000 4.67340000
H 10.49640000 -1.00230000 7.77340000
H 11.80040000 0.08370000 8.27150000
H 10.29730000 0.00100000 9.23040000
N 10.44750000 1.33470000 6.09830000
C 15.13260000 3.82420000 0.10650000
C 15.18770000 2.36170000 -0.14950000
C 11.25590000 1.09290000 0.82540000
H 11.00300000 0.84740000 -0.20460000
N 11.72650000 2.33730000 1.18310000
Zn 12.04990000 3.89430000 -0.10690000
C 14.92500000 0.43370000 5.12370000
C 15.09650000 -0.32310000 3.85580000
Zn 11.83810000 0.36900000 4.94690000
H 14.67600000 1.79210000 0.64700000
H 14.69460000 2.08170000 -1.09630000
H 16.23810000 2.04140000 -0.18820000
C 11.21050000 0.30440000 1.95930000
H 10.90190000 -0.73320000 2.07960000
N 11.65490000 1.05660000 3.02520000
H 15.61990000 0.29730000 3.10650000
H 15.73350000 -1.20950000 4.01860000
H 14.13600000 -0.64330000 3.42910000
C 10.30370000 -2.31780000 4.74230000
C 11.75640000 -3.84620000 5.11570000
H 12.18420000 -4.84130000 5.25230000
C 8.99820000 -1.66320000 4.46840000
H 8.28080000 -1.88790000 5.27800000
H 8.54870000 -2.06390000 3.54330000
H 9.09130000 -0.57170000 4.38190000
N 10.44850000 -3.65830000 4.83080000
C 10.57350000 2.94490000 -2.66340000
C 12.08010000 2.79260000 -4.17880000
H 12.53610000 2.61440000 -5.15420000
C 9.24410000 2.94620000 -1.99890000
N 10.75230000 2.63680000 -3.96440000
C 12.70840000 3.19890000 -2.98380000
H 13.75280000 3.44070000 -2.78660000
H 8.95790000 3.96190000 -1.67150000
H 9.22670000 2.31120000 -1.09630000
H 8.48610000 2.58240000 -2.70650000
N 11.74900000 3.29160000 -2.01980000
C 12.41030000 -2.59850000 5.19790000
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N 11.48130000 -1.62840000 4.95720000