[molpro-user] CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples

[Kirk Peterson]

Dear Vera,

since your run has over 25 million amplitudes in the CCSD and it appears more than happy with the amount of memory you've given it, I would guess the program is still busy computing the (T) correction.

regards,

Kirk

On Feb 8, 2012, at 8:30 AM, Vera Cathrine wrote:

> 
> 
> Dear All,
> 
> I am having a problem in doing a CCSD(T) calculation on a closed shell organic compound. My computation is being running for 3 days but it seems to me that  CCSD program doesn’t proceeds any more. The out has been ended with this phrase:
> CCSD(T): Memory could be reduced to 373.59 Mwords without degradation in triples
> 
> Similar computations having 10e less than this were terminated normally after a day. Is this a memory insufficiency problem? I have enclosed the end of my out file in the following as well as input file.
> Any help is greatly appreciated.
> 
> Cheers,
> Vera
> 
> ***,A;
>  memory,900,m;
>  file,1,aa.int,new
>  file,2,aa.wfn,new
>  punch,aa.pun,new
>  gprint,basis,orbitals;
>  NOSYM
>  NOORIENT
>  geomtyp=xyz
>  geometry={
>  26                                                                             
>  GeomXYZ
>  N,0.00000000,0.00000000,0.00000000
>  C,0.00000000,0.00000000,1.45786474
>  C,1.44991959,0.00000000,1.91685508
>  O,2.36850912,-0.50546268,1.30992499
>  C,-0.71960795,-1.18941721,2.15398183
>  C,-2.22179754,-1.24787204,1.85676063
>  C,-2.91068730,-2.40640385,2.58056516
>  N,-4.33324700,-2.44179523,2.25783927
>  C,-5.08029466,-3.55086975,2.64056866
>  N,-4.51300286,-4.58562769,3.14364133
>  N,-6.45385335,-3.34903745,2.42521674
>  O,1.60148567,0.58012548,3.12963909
>  H,0.64825613,-0.71098618,-0.33087949
>  H,-0.46221079,0.92939500,1.81434672
>  H,-0.23920749,-2.12354995,1.83381404
>  H,-0.56721138,-1.10679692,3.23744981
>  H,-2.68553993,-0.29553420,2.15518138
>  H,-2.39755854,-1.35835047,0.77948573
>  H,-2.48480325,-3.36455665,2.27289605
>  H,-2.74325326,-2.33234806,3.66631004
>  H,-4.81573107,-1.56642186,2.4 2503588
>  H,-5.18329985,-5.34569601,3.26237112
>  H,-6.66545751,-2.86315882,1.56124733
>  H,-7.00571150,-4.19109467,2.52018770
>  H,-0.92383818,-0.22028070,-0.35847908
>  H,2.54037374,0.48067585,3.36298443
>  }
>   
>  cartesian
>  basis=6-31g++(d,p)
>  hf
>  ccsd(t)
>  ---
> 
> 
> 
> 
> 1PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
> 
> 
>  Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 1.88D-06
> 
>  CCSD(T)     terms to be evaluated (factor= 1.000)
> 
> 
>  Number of core orbitals:          12 (  12 )
>  Number of closed-shell orbitals:  35 (  35 )
>  Number of external orbitals:     203 ( 203 )
> 
>  Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
> 
>  Number of N-1 electron functions:              35
>  Number of N-2 electron functions:             630
>  Number of singly external CSFs:              7105
>  Number of doubly external CSFs:          25244065
>  Total number of CSFs:                    25251171
> 
>  Length of J-op  integral file:               0.00 MB
>  Length of K-op  integral file:               4.31 MB
>  Length of 3-ext integral record:             0.00 MB
> 
>  Memory could be reduced to 373.59 Mwords without degradation in triples
> 
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20120208/bf7c1d4c/attachment.html>