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新世纪银虫 (小有名气)
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体系的波函数如何写出来？
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通过关键字output=wfn 可以得到体系的波函数 很想知道体系的波函数如何写出来 他的具体表达式是什么样子的？ 以Fe原子为例 GAUSSIAN 26 MOL ORBITALS 81 PRIMITIVES 1 NUCLEI Fe 1 (CENTRE 1) 0.00000000 0.00000000 0.00000000 CHARGE = 26.0 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 CENTRE ASSIGNMENTS 1 TYPE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 TYPE ASSIGNMENTS 3 3 3 3 4 4 4 4 4 2 3 4 2 3 4 2 3 4 2 3 TYPE ASSIGNMENTS 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 TYPE ASSIGNMENTS 6 7 8 9 10 5 6 7 8 9 10 11 12 13 17 14 15 18 19 16 TYPE ASSIGNMENTS 20 EXPONENTS 0.2575390D+06 0.3863690D+05 0.8891440D+04 0.2544010D+04 0.8447770D+03 EXPONENTS 0.3125270D+03 0.1255930D+03 0.5349870D+02 0.1771510D+02 0.7376770D+01 EXPONENTS 0.2018470D+01 0.7799350D+00 0.1142200D+00 0.4188900D-01 0.1678400D+04 EXPONENTS 0.3963920D+03 0.1285880D+03 0.4911580D+02 0.2050350D+02 0.1678400D+04 EXPONENTS 0.3963920D+03 0.1285880D+03 0.4911580D+02 0.2050350D+02 0.1678400D+04 EXPONENTS 0.3963920D+03 0.1285880D+03 0.4911580D+02 0.2050350D+02 0.8987120D+01 EXPONENTS 0.8987120D+01 0.8987120D+01 0.3682490D+01 0.3682490D+01 0.3682490D+01 EXPONENTS 0.1521750D+01 0.1521750D+01 0.1521750D+01 0.5926840D+00 0.5926840D+00 EXPONENTS 0.5926840D+00 0.4145260D+02 0.1154030D+02 0.3885430D+01 0.4145260D+02 EXPONENTS 0.1154030D+02 0.3885430D+01 0.4145260D+02 0.1154030D+02 0.3885430D+01 EXPONENTS 0.4145260D+02 0.1154030D+02 0.3885430D+01 0.4145260D+02 0.1154030D+02 EXPONENTS 0.3885430D+01 0.4145260D+02 0.1154030D+02 0.3885430D+01 0.1323800D+01 EXPONENTS 0.1323800D+01 0.1323800D+01 0.1323800D+01 0.1323800D+01 0.1323800D+01 EXPONENTS 0.4166800D+00 0.4166800D+00 0.4166800D+00 0.4166800D+00 0.4166800D+00 EXPONENTS 0.4166800D+00 0.1050000D+01 0.1050000D+01 0.1050000D+01 0.1050000D+01 EXPONENTS 0.1050000D+01 0.1050000D+01 0.1050000D+01 0.1050000D+01 0.1050000D+01 EXPONENTS 0.1050000D+01 MO 1 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -254.764076 0.23647021D+01 0.44422841D+01 0.75236354D+01 0.11665979D+02 0.15686107D+02 0.16657814D+02 0.10851669D+02 0.30453061D+01 0.94778515D-01 -0.84939015D-02 0.87989174D-03 -0.18175004D-03 0.11255451D-04 -0.24828677D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.10981656D-03 -0.63584877D-04 -0.24529094D-04 -0.10981656D-03 -0.63584877D-04 -0.24529094D-04 0.21963313D-03 0.12716975D-03 0.49058189D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.29155050D-05 0.29155050D-05 -0.58310101D-05 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.14207033D-06 -0.14207033D-06 0.28414065D-06 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 2 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -29.551364 -0.79638464D+00 -0.14960729D+01 -0.25338108D+01 -0.39288698D+01 -0.52827688D+01 -0.56100207D+01 -0.63628198D+01 -0.14727544D+01 0.29864832D+01 0.19942367D+01 0.70095833D-01 -0.72709214D-02 0.36489709D-03 -0.79220332D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.24007054D-01 -0.13900322D-01 -0.53623175D-02 -0.24007054D-01 -0.13900322D-01 -0.53623175D-02 0.48014107D-01 0.27800643D-01 0.10724635D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.34499992D-03 0.34499992D-03 -0.68999983D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.16108196D-04 -0.16108196D-04 0.32216391D-04 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 MO 3 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -25.521974 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.38043640D+02 0.50686760D+02 0.56650605D+02 0.48063224D+02 0.26611788D+02 0.00000000D+00 0.00000000D+00 0.71768770D+01 0.00000000D+00 0.00000000D+00 0.53050705D+00 0.00000000D+00 0.00000000D+00 -0.16133699D-01 0.00000000D+00 0.00000000D+00 0.15295207D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.61530506D-04 0.00000000D+00 0.00000000D+00 -0.92295759D-04 0.00000000D+00 0.00000000D+00 -0.92295759D-04 0.00000000D+00 MO 4 MO 0.0 OCC NO = 1.0000000 ORB. ENERGY = -25.494353 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.38064112D+02 0.50714036D+02 0.56681090D+02 0.48089087D+02 0.26626108D+02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.71706163D+01 0.00000000D+00 0.00000000D+00 0.52892164D+00 0.00000000D+00 0.00000000D+00 -0.16153680D-01 0.00000000D+00 0.00000000D+00 0.15308853D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.43454136D-05 0.00000000D+00 0.00000000D+00 -0.16641211D-03 0.00000000D+00 0.00000000D+00 0.17944835D-03 0.00000000D+00 0.00000000D+00 ....................................................... 很想知道最后Fe原子的波函数是怎样的形式？ # 6-311g(d) output=wfn |
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2楼2011-05-20 21:55:26