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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » 体系的波函数如何写出来？
北京石油化工学院2026年研究生招生接收调剂公告
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[交流] 体系的波函数如何写出来？

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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