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cwdong8309

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专业: 化学动力学

[交流] 【求助】CASSCF 计算中遇到一个问题

我在用CASSCF优化结构时第一步优化就遇到一个问题:

                  EIGENVALUES AND  EIGENVECTORS OF CI MATRIX

( 1)    EIGENVALUE -320.5104390152
( 1) 1.0000000 ( 50) 0.0000000 ( 49) 0.0000000 ( 48) 0.0000000 ( 47) 0.0000000 ( 46) 0.0000000 ( 45) 0.0000000
( 44) 0.0000000 ( 43) 0.0000000 ( 42) 0.0000000 ( 41) 0.0000000 ( 40) 0.0000000 ( 39) 0.0000000 ( 38) 0.0000000
( 37) 0.0000000 ( 36) 0.0000000 ( 35) 0.0000000 ( 34) 0.0000000 ( 33) 0.0000000 ( 32) 0.0000000 ( 31) 0.0000000
( 30) 0.0000000 ( 29) 0.0000000 ( 28) 0.0000000 ( 27) 0.0000000 ( 26) 0.0000000 ( 25) 0.0000000 ( 24) 0.0000000
( 23) 0.0000000 ( 22) 0.0000000 ( 21) 0.0000000 ( 20) 0.0000000 ( 19) 0.0000000 ( 18) 0.0000000 ( 17) 0.0000000
( 16) 0.0000000 ( 15) 0.0000000 ( 14) 0.0000000 ( 13) 0.0000000 ( 12) 0.0000000 ( 11) 0.0000000 ( 10) 0.0000000
( 9) 0.0000000 ( 8) 0.0000000 ( 7) 0.0000000 ( 6) 0.0000000 ( 5) 0.0000000 ( 4) 0.0000000 ( 3) 0.0000000
( 2) 0.0000000 (
Final one electron symbolic density matrix:
            1          2          3          4          5
   1  0.200000D+01
   2  0.000000D+00  0.200000D+01
   3  0.000000D+00  0.000000D+00  0.200000D+01
   4  0.000000D+00  0.000000D+00  0.000000D+00  0.200000D+01
   5  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.100000D+01
   6  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
   7  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
   8  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
   9  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
            6          7          8          9
   6  0.100000D+01
   7  0.000000D+00  0.000000D+00
   8  0.000000D+00  0.000000D+00  0.000000D+00
   9  0.000000D+00  0.000000D+00  0.000000D+00  0.000000D+00
First nversion failed in PSolv.
Error termination via Lnk1e in G:\G09W\l510.exe at Fri Apr 08 19:52:44 2011.
Job cpu time:  0 days  1 hours 16 minutes 51.0 seconds.
File lengths (MBytes):  RWF= 2037 Int=    0 D2E=    0 Chk=    1 Scr=    1

first nversion failed in Psolv是什么意思?接下来做如何修改?请高手指点

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