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lxy521cc新虫 (正式写手)
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[求助]
用高斯优化铁卟啉的开壳层单重态，请问关键词该用哪些
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我看到有人说是从三重态基础上flip吗，需要写什么关键词呢，具体怎么操作，谢谢!！ 以下是我的闭壳层单重态的输入文件，不知是否正确，是铁卟啉和一个轴向配体OCH3，还有铁是二价的，请问可能有哪些重态，本人小白一枚，不胜感激！！ %chk=css-Por-OCH3.chk %mem=12GB %nprocshared=16 #p rb3lyp/gen nosymm opt Title Card Required -1 1 C 0.90500000 26.27200000 -28.48500000 C -2.20500000 24.21700000 -25.35800000 C -5.85400000 24.74000000 -28.56200000 C -2.60700000 26.21600000 -31.85400000 C 0.34400000 25.72700000 -27.34200000 C 1.06800000 25.40500000 -26.15900000 C 0.18200000 24.86700000 -25.27700000 C -1.05600000 24.75500000 -25.94200000 C -3.47800000 24.18700000 -25.94900000 C -4.64400000 23.65100000 -25.32900000 C -5.67600000 23.74700000 -26.22600000 C -5.09200000 24.40300000 -27.41800000 C -5.28500000 25.22800000 -29.75100000 C -5.99900000 25.50800000 -30.93000000 C -5.06700000 25.91100000 -31.87700000 C -3.79400000 25.83800000 -31.26900000 C -1.40800000 26.34800000 -31.14800000 C -0.19500000 26.77700000 -31.85100000 C 0.77600000 26.81900000 -30.92600000 C 0.15800000 26.31400000 -29.67300000 N -0.97400000 25.42400000 -27.16400000 N -3.82300000 24.73600000 -27.14800000 N -3.99000000 25.56400000 -29.93800000 N -1.19000000 26.20500000 -29.79600000 Fe -2.45368574 25.53464971 -28.52918972 H 1.90233364 26.65895085 -28.46275939 H -2.10697481 23.79314587 -24.38043223 H -6.91608552 24.61718627 -28.51967818 H -2.60177740 26.41951384 -32.90445459 O -2.85116551 27.25591404 -28.09140104 H -7.06198361 25.39815836 -30.98385784 H -5.22932706 26.21634650 -32.88957762 H -0.05752691 27.00823678 -32.88663058 H 1.77248694 27.17884251 -31.07575694 H 2.11172403 25.58692046 -26.00918315 H 0.42449137 24.47539038 -24.31121543 H -4.70145118 23.18855343 -24.36580608 H -6.72482280 23.54519203 -26.16162398 C -1.66980812 28.05655966 -28.18229272 H -1.90400424 29.06837240 -27.92482979 H -0.93019984 27.67888605 -27.50757631 H -1.29126791 28.02150477 -29.18248193 C H N O 0 6-31g** **** Fe 0 S 6 1.00 257539.0000000 0.0002900 38636.9000000 0.0022600 8891.4400000 0.0115200 2544.0100000 0.0456600 844.7770000 0.1403500 312.5270000 0.3142000 S 2 1.00 125.5930000 0.4087800 53.4987000 0.2116300 S 1 1.00 17.7151000 1.0000000 S 1 1.00 7.3767700 1.0000000 S 1 1.00 2.0184700 1.0000000 S 1 1.00 0.7799350 1.0000000 S 1 1.00 0.1142200 1.0000000 S 1 1.00 0.0418890 1.0000000 P 3 1.00 1678.4000000 0.0024900 396.3920000 0.0201500 128.5880000 0.0919900 P 3 1.00 49.1158000 0.2599100 20.5035000 0.4288700 8.9871200 0.3269100 P 1 1.00 3.6824900 1.0000000 P 2 1.00 1.5217500 0.5692500 0.5926840 0.2686300 P 1 1.00 0.2023700 1.0000000 P 1 1.00 0.0627600 1.0000000 D 3 1.00 41.4526000 0.0251100 11.5403000 0.1362600 3.8854300 0.3532300 D 1 1.00 1.3238000 1.0000000 D 1 1.00 0.4166800 1.0000000 D 1 1.00 0.1133000 1.0000000 F 3 1.00 4.5150397 0.1737857 1.6191972 0.5973381 0.6933595 0.3929396 **** |
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