[molpro-user] how to restart a uccsd(t) calculation?

[Vera Cathrine]

Dear All,

I would like to perform a UCCS(T) calculation using molpro. The job template has been stopped as following:


 Starting UCCSD calculation

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.73650269    -2.25301369 -1833.81547384    -2.25301369    -0.06306107  0.14D-01  0.13D-01  1  1 49728.85
   2      1.80563606    -2.31734026 -1833.87980041    -0.06432657    -0.00582553  0.62D-03  0.20D-02  2  2 96666.08
   3      1.83097906    -2.32771986 -1833.89018001    -0.01037960    -0.00094578  0.53D-03  0.19D-03  3  3146418.61
   4      1.84369652    -2.33172029 -1833.89418044    -0.00400043    -0.00022539  0.12D-03  0.56D-04  4  4192003.98
   5      1.85090109    -2.33320576 -1833.89566591    -0.00148547    -0.00006876  0.48D-04  0.14D-04  5  5238330.05
   6      1.85475494    -2.33359052 -1833.89605067    -0.00038476    -0.00002376  0.17D-04  0.52D-05  6  6287357.85
   7      1.85739583    -2.33382197 -1833.89628212    -0.00023145    -0.00000762  0.51D-05  0.19D-05  6  1335993.18
   8      1.85856688    -2.33394486 -1833.89640502    -0.00012290    -0.00000282  0.20D-05  0.66D-06  6  2387682.78
   9      1.85905003    -2.33392064 -1833.89638079     0.00002423    -0.00000090  0.60D-06  0.21D-06  6  3434022.59
  10      1.85943124    -2.33397126 -1833.89643141    -0.00005062    -0.00000029  0.20D-06  0.64D-07  6  4483288.55
  11      1.85944210    -2.33396099 -1833.89642115     0.00001027    -0.00000010  0.70D-07  0.24D-07  6  5532495.01
  12      1.85955574    -2.33397179 -1833.89643194    -0.00001080    -0.00000003  0.24D-07  0.81D-08  6  6581230.20
  13      1.85955326    -2.33397219 -1833.89643234    -0.00000039    -0.00000001  0.83D-08  0.32D-08  6  1629169.58
  14      1.85957562    -2.33397253 -1833.89643268    -0.00000034     0.00000000  0.30D-08  0.11D-08  6  2677344.94

 Norm of t1 vector:      0.22309390      S-energy:    -0.00234446      T1 diagnostic:  0.01616919
                                                                       D1 diagnostic:  0.06950833
 Norm of t2 vector:      0.89989151      P-energy:    -2.33162806
                                         Alpha-Beta:  -1.73604116
                                         Alpha-Alpha: -0.33690408
                                         Beta-Beta:   -0.25868281




How can I restart this job to save the time? I have enclosed my input file below.

Thank you so much for your kind help.
Vera



***, ab;
memory,500,m;                         
file,1,ab.int
file,2,ab.wfn
punch,ab.pun
RESTART;
gprint,basis,orbitals;          
NOSYM
NOORIENT
set, charge=2,spin=5
geometry={
28 ! number of atoms 
GeomXYZ
XXXXXXXXX
}
proc setbasis
   basis={
   default,6-31g(d,p)
     }
endproc

setbasis
{hf; orbital,2100.2
shift, -1.0, -0.5;

}

cartesian
setbasis
int
{hf; start,2100.2
shift, -1.0, -0.5;

}
put,molden,ab.molden;
uccsd(t)
---
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