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虫号: 5669622
注册: 2017-02-21
专业: 原子和分子物理

[求助] MOLPRO运行出现问题，帮帮忙

Diagonal Coupling coefficients finished.             Storage: 4636 words, CPU-Time:    0.00 seconds.
Energy denominators for pairs finished in 1 passes. Storage:  117197 words, CPU-time:    0.00 seconds.

  ITER. STATE  ROOT    SQ.NORM    CORR.ENERGY TOTAL ENERGY ENERGY CHANGE    DEN1    VAR(S) VAR(P)    TIME
1    1    1    1.00000000    0.00000000 -1065.19391308    0.00000000 -0.25347890  0.41D-01  0.12D+00    0.06
1    2    2    1.00000000    0.00000000 -1065.07665425    0.00000000 -0.27483125  0.11D+00  0.12D+00    0.06
2    1    1    1.12480563 -0.22199192 -1065.41590500 -0.22199192 -0.01130264  0.28D-02  0.41D-02    0.96
2    2    2    1.15111698 -0.22613632 -1065.30279057 -0.22613632 -0.01163430  0.42D-02  0.40D-02    0.96
3    1    1    1.13203790 -0.23543796 -1065.42935104 -0.01344604 -0.00201026  0.34D-03  0.89D-03    1.82
3    2    2    1.15221182 -0.23901383 -1065.31566808 -0.01287751 -0.00157266  0.29D-03  0.78D-03    1.82
4    1    1    1.14577289 -0.23852551 -1065.43243858 -0.00308755 -0.00103064  0.98D-04  0.50D-03    2.70
4    2    2    1.16015098 -0.24118935 -1065.31784360 -0.00217552 -0.00077727  0.40D-04  0.52D-03    2.70
5    1    1    1.15651054 -0.24004474 -1065.43395781 -0.00151923 -0.00080561  0.66D-04  0.45D-03    3.56
5    2    2    1.16507461 -0.24207170 -1065.31872595 -0.00088235 -0.00060562  0.98D-04  0.48D-03    3.56
6    1    1    1.16381035 -0.24108610 -1065.43499918 -0.00104137 -0.00046876  0.89D-04  0.17D-03    4.42
6    2    2    1.17030134 -0.24303257 -1065.31968681 -0.00096086 -0.00059869  0.20D-03  0.30D-03    4.42
7    1    1    1.17104296 -0.24172387 -1065.43563695 -0.00063777 -0.00032875  0.60D-04  0.14D-03    5.27
7    2    2    1.18117371 -0.24398027 -1065.32063452 -0.00094771 -0.00091858  0.47D-03  0.57D-03    5.27
8    1    1    1.17776046 -0.24215036 -1065.43606344 -0.00042649 -0.00030875  0.12D-04  0.19D-03    6.15
8    2    2    1.19789574 -0.24515276 -1065.32180701 -0.00117249 -0.00188472  0.16D-02  0.14D-02    6.15
9    1    1    1.18423441 -0.24248031 -1065.43639339 -0.00032995 -0.00019772  0.35D-04  0.81D-04    7.03
9    2    2    1.27761836 -0.24890026 -1065.32555450 -0.00374750 -0.00720414  0.92D-02  0.24D-02    7.03
10    1    1    1.18979410 -0.24273029 -1065.43664337 -0.00024998 -0.00013665  0.35D-04  0.52D-04    7.90
10    2    2    1.72813298 -0.26487409 -1065.34152834 -0.01597383 -0.03006867  0.18D-01  0.16D-01    7.90

Requested states
1-  2    1    2

Current NROOT
1-  2    1    2

CI VECTOR FOR STATE 2 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS

It may help to increase NSTATI, e.g., use OPTION,NSTATI=3

Rotated S(REF|INT)
               1          2
      1    0.9130521 -0.0018372
      2 -0.0018372    0.5619822
? Error
? Insufficient overlap
? The problem occurs in cihdia

GLOBAL ERROR fehler on processor 0

哪位仁兄给看一下，怎么回事啊？