<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Vera,<div><br></div><div>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.</div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br><div><div>On Feb 8, 2012, at 8:30 AM, Vera Cathrine wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<div><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span><br></span></div><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Dear All,<div id="yiv611343452"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;"><div>
<div style="margin-bottom: 0in;"><br>
</div>
<div style="margin-bottom: 0in;">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:
</div>
<div style="margin-bottom: 0in;">CCSD(T): Memory could be
reduced to 373.59 Mwords without degradation in triples</div>
<div style="margin-bottom: 0in;"><br>
</div>
<div style="margin-bottom: 0in;">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.
</div>
<div style="margin-bottom: 0in;">Any help is greatly
appreciated.</div>
<div style="margin-bottom: 0in;"><br></div><div style="margin-bottom: 0in;">Cheers,</div>
<div style="margin-bottom: 0in;">Vera</div>
<div style="margin-bottom: 0in;"><br>
</div>
<div style="margin-bottom: 0in;">***,A;<br> memory,900,m;<br> file,1,aa.int,new<br> file,2,aa.wfn,new<br> punch,aa.pun,new<br> gprint,basis,orbitals;<br> NOSYM<br> NOORIENT<br> geomtyp=xyz<br> geometry={<br> 26
<br> GeomXYZ<br> N,0.00000000,0.00000000,0.00000000<br> C,0.00000000,0.00000000,1.45786474<br> C,1.44991959,0.00000000,1.91685508<br> O,2.36850912,-0.50546268,1.30992499<br> C,-0.71960795,-1.18941721,2.15398183<br> C,-2.22179754,-1.24787204,1.85676063<br> C,-2.91068730,-2.40640385,2.58056516<br> N,-4.33324700,-2.44179523,2.25783927<br> C,-5.08029466,-3.55086975,2.64056866<br> N,-4.51300286,-4.58562769,3.14364133<br> N,-6.45385335,-3.34903745,2.42521674<br> O,1.60148567,0.58012548,3.12963909<br> H,0.64825613,-0.71098618,-0.33087949<br> H,-0.46221079,0.92939500,1.81434672<br> H,-0.23920749,-2.12354995,1.83381404<br> H,-0.56721138,-1.10679692,3.23744981<br> H,-2.68553993,-0.29553420,2.15518138<br> H,-2.39755854,-1.35835047,0.77948573<br> H,-2.48480325,-3.36455665,2.27289605<br> H,-2.74325326,-2.33234806,3.66631004<br> H,-4.81573107,-1.56642186,2.4
2503588<br> H,-5.18329985,-5.34569601,3.26237112<br> H,-6.66545751,-2.86315882,1.56124733<br> H,-7.00571150,-4.19109467,2.52018770<br> H,-0.92383818,-0.22028070,-0.35847908<br> H,2.54037374,0.48067585,3.36298443<br> }<br> <br> cartesian<br> basis=6-31g++(d,p)<br> hf<br> ccsd(t)<br> ---<br><br><br>
</div>
<div style="margin-bottom: 0in;">
</div>
<div style="margin-bottom: 0in;"><br> </div><br>1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992<br><br><br> Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.88D-06<br><br> CCSD(T) terms to be evaluated (factor= 1.000)<br><br><br> Number of core orbitals: 12 ( 12 )<br> Number of closed-shell orbitals: 35 ( 35 )<br> Number of external orbitals: 203 ( 203 )<br><br> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)<br><br> Number of N-1 electron functions: 35<br> Number of N-2 electron
functions: 630<br> Number of singly external CSFs: 7105<br> Number of doubly external CSFs: 25244065<br> Total number of CSFs: 25251171<br><br> Length of J-op integral file: 0.00 MB<br> Length of K-op integral file: 4.31 MB<br> Length of 3-ext integral record: 0.00 MB<br><br> Memory could be reduced to 373.59 Mwords without degradation in triples<br><br>
</div></div></div></div></div> </div> </div></div>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user</blockquote></div><br></div></body></html>