[molpro-user] Problems with CCSD(T)-F12

Keith Kuwata kuwata at macalester.edu
Fri May 5 18:15:11 CEST 2017


Hello,

When I attempt to run a CCSD(T)-F12 calculation on a triplet system
(molecular formula C2H4O5; a complex of two oxygen-centered radicals), the
UCCSD calculation (appears to) converge, but then, in the midst of printing
out singles amplitudes, the job crashes with a "invalid root" error.  I'd
greatly appreciate any insight people can offer.

 Starting UCCSD calculation

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE
   DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.34939893    -1.29219027  -453.57267714    -1.29219027
-0.04338841  0.14D-01  0.58D-02  1  1  1218.95
   2      1.38337775    -1.32655540  -453.60704227    -0.03436513
-0.00593878  0.15D-02  0.15D-02  2  2  1590.25
   3      1.41238453    -1.33636589  -453.61685276    -0.00981049
-0.00170527  0.14D-02  0.15D-03  3  3  1952.17
   4      1.43550886    -1.34190628  -453.62239315    -0.00554039
-0.00068414  0.53D-03  0.69D-04  4  4  2302.96
   5      1.46397450    -1.34569654  -453.62618341    -0.00379026
-0.00020042  0.16D-03  0.19D-04  5  5  2668.20
   6      1.48141407    -1.34715137  -453.62763824    -0.00145483
-0.00004451  0.24D-04  0.85D-05  6  6  3028.25
   7      1.48917662    -1.34772190  -453.62820877    -0.00057053
-0.00000944  0.38D-05  0.25D-05  6  1  3384.78
   8      1.49079725    -1.34785714  -453.62834401    -0.00013524
-0.00000176  0.47D-06  0.55D-06  6  2  3734.44
   9      1.49110418    -1.34786767  -453.62835454    -0.00001053
-0.00000032  0.13D-06  0.84D-07  6  3  4117.11
  10      1.49138266    -1.34790411  -453.62839098    -0.00003644
-0.00000008  0.41D-07  0.17D-07  6  4  4466.85
  11      1.49131863    -1.34788918  -453.62837605     0.00001493
-0.00000003  0.17D-07  0.46D-08  6  5  4833.99
  12      1.49136927    -1.34789100  -453.62837787    -0.00000182
-0.00000001  0.52D-08  0.11D-08  6  6  5202.48
  13      1.49133409    -1.34788584  -453.62837271     0.00000515
-0.00000000  0.13D-08  0.33D-09  6  2  5554.60
  14      1.49133339    -1.34788521  -453.62837208     0.00000063
-0.00000000  0.50D-09  0.98D-10  6  1  5909.45
  15      1.49132750    -1.34788498  -453.62837185     0.00000023
-0.00000000  0.30D-09  0.32D-10  6  3  6275.10
  16      1.49132620    -1.34788483  -453.62837170     0.00000015
-0.00000000  0.24D-09  0.17D-10  6  1  6660.45
  17      1.49132583    -1.34788491  -453.62837178    -0.00000008
-0.00000000  0.18D-09  0.96D-11  6  5  7010.00
  18      1.49132777    -1.34788511  -453.62837198    -0.00000020
-0.00000000  0.13D-09  0.74D-11  6  4  7356.76
  19      1.49132945    -1.34788520  -453.62837207    -0.00000009
-0.00000000  0.86D-10  0.68D-11  6  6  7718.11
  20      1.49133058    -1.34788533  -453.62837221    -0.00000013
-0.00000000  0.35D-10  0.46D-11  6  2  8080.28
  21      1.49132978    -1.34788525  -453.62837212     0.00000009
-0.00000000  0.11D-10  0.20D-11  6  3  8432.54
  22      1.49132911    -1.34788514  -453.62837201     0.00000011
-0.00000000  0.33D-11  0.90D-12  6  2  8795.79
  23      1.49132807    -1.34788506  -453.62837193     0.00000007
-0.00000000  0.57D-12  0.22D-12  6  4  9140.59
  24      1.49132777    -1.34788503  -453.62837190     0.00000003
-0.00000000  0.13D-12  0.40D-13  6  1  9511.55
  25      1.49132767    -1.34788503  -453.62837190    -0.00000000
-0.00000000  0.90D-13  0.13D-13  6  5  9872.52
  26      1.49132755    -1.34788502  -453.62837189     0.00000001
-0.00000000  0.61D-13  0.55D-14  6  6 10251.59
  27      1.49132744    -1.34788501  -453.62837188     0.00000001
-0.00000000  0.42D-13  0.31D-14  6  5 10647.77
  28      1.49132728    -1.34788500  -453.62837187     0.00000001
-0.00000000  0.27D-13  0.17D-14  6  4 10998.51
  29      1.49132724    -1.34788499  -453.62837186     0.00000000
-0.00000000  0.22D-13  0.13D-14  6  3 11339.45
  30      1.49132724    -1.34788499  -453.62837186     0.00000000
-0.00000000  0.17D-13  0.11D-14  6  2 11717.92
  31      1.49132724    -1.34788499  -453.62837186    -0.00000000
-0.00000000  0.91D-14  0.97D-15  6  1 12079.60
  32      1.49132726    -1.34788500  -453.62837187    -0.00000000
-0.00000000  0.52D-14  0.79D-15  6  2 12438.91
  33      1.49132730    -1.34788500  -453.62837187    -0.00000000
-0.00000000  0.15D-14  0.36D-15  6  5 12802.34
  34      1.49132731    -1.34788500  -453.62837187     0.00000000
-0.00000000  0.73D-15  0.10D-15  6  6 13178.02

 Norm of t1 vector:      0.31501296      S-energy:    -0.00925163
T1 diagnostic:  0.03325652

D1 diagnostic:  0.14222890
 Norm of t2 vector:      0.62617421      P-energy:    -1.33863337
                                         Alpha-Beta:  -1.02337375
                                         Alpha-Alpha: -0.16194704
                                         Beta-Beta:   -0.15331259
                                         Alpha-Beta/S:  -0.87003852
                                         Alpha-Beta/T:  -0.15333523

 Singles amplitudes (print threshold =  0.500E-01):

         I         SYM. A    A   T(IA) [Beta-Beta]

        11         1         1      0.12817938
        14         1         1     -0.12090619
        16         1         2      0.18798352
        18         1         1     -0.09598105
Fatal error in PMPI_Bcast: Invalid root, error stack:
PMPI_Bcast(1600): MPI_Bcast(buf=0x9c78a048, count=243048, MPI_BYTE,
root=95, comm=0x84000002) failed

-- 
Keith T. Kuwata
Professor and Chair of Chemistry
Macalester College
1600 Grand Avenue
Saint Paul, MN  55105
(651) 696-6768
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