[molpro-user] CCSD restart

[Shachar Klaiman]

Dear Molpro users and developers,

I am attempting to restart a ccsd run using save and then start. It seems
the program reads the saved amplitudes but doesn't use them in the
calculation (in fact for some reason it took more ccsd iterations than
before to get converged). The output looks like this:

 CCSD amplitudes read from record  6000.2   Last energy= -2276.43165735

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE
 DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      3.49676696    -4.91420255 -2275.89733843     0.53431891
0.18050156  0.25D-01  0.19D+01  0  0  2041.71
   2      3.49380824    -5.40056422 -2276.38370010    -0.48636167
 -0.07508564  0.15D-01  0.68D-01  1  1  3695.10
   3      3.59554713    -5.44562003 -2276.42875590    -0.04505580
 -0.08404641  0.69D-03  0.70D-02  2  2  5461.29
   4      3.62559989    -5.44745049 -2276.43058637    -0.00183047
 -0.01111445  0.18D-03  0.90D-03  3  3  7014.58
   5      3.64570704    -5.44822742 -2276.43136330    -0.00077693
 -0.00623838  0.26D-04  0.15D-03  4  4  8588.17
   6      3.65582243    -5.44848976 -2276.43162564    -0.00026235
 -0.00345623  0.45D-05  0.26D-04  5  5 10195.53
   7      3.65912436    -5.44850065 -2276.43163653    -0.00001089
 -0.00049860  0.66D-06  0.34D-05  6  6 11789.17
   8      3.65988702    -5.44850368 -2276.43163956    -0.00000303
 -0.00004636  0.20D-06  0.47D-06  6  1 13411.95
   9      3.66008165    -5.44852009 -2276.43165597    -0.00001641
 -0.00003778  0.41D-07  0.79D-07  6  2 15071.19
  10      3.66008448    -5.44851988 -2276.43165576     0.00000021
0.00002560  0.15D-07  0.97D-08  6  3 16631.30
  11      3.66008861    -5.44852099 -2276.43165687    -0.00000111
 -0.00000567  0.44D-08  0.23D-08  6  4 18217.45
  12      3.66008570    -5.44852132 -2276.43165719    -0.00000032
0.00000073  0.23D-08  0.55D-09  6  5 19906.84
  13      3.66008290    -5.44852135 -2276.43165723    -0.00000004
0.00000069  0.67D-09  0.23D-09  6  6 21526.70
  14      3.66008106    -5.44852147 -2276.43165735    -0.00000011
 -0.00000004  0.26D-09  0.68D-10  6  1 23102.79
  15      3.66007919    -5.44852149 -2276.43165737    -0.00000002
0.00000071  0.52D-10  0.23D-10  6  2 24719.81
  16      3.66007830    -5.44852148 -2276.43165735     0.00000001
0.00000029  0.11D-10  0.56D-11  6  3 26354.08
  17      3.66007812    -5.44852149 -2276.43165736    -0.00000001
 -0.00000001  0.25D-11  0.15D-11  6  4 27906.86
  18      3.66007808    -5.44852148 -2276.43165736     0.00000001
0.00000003  0.89D-12  0.34D-12  6  5 29572.55
  19      3.66007811    -5.44852147 -2276.43165735     0.00000000
 -0.00000002  0.29D-12  0.93D-13  6  6 31134.82

 Norm of t1 vector:      0.23903264      S-energy:    -0.00000000      T1
diagnostic:  0.01086512
                                                                       D1
diagnostic:  0.03180805


Notice that the last energy read from the input amplitudes is the converged
energy after 19 iterations.


Any thoughts?

Best,
Shachar
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