I am having convergence problems for some geometries in RCCSD(T) calculation and the triples are not given.<br><br>as the manual says: <i>"If the CCSD is not converged, an error exit will occur if triples are requested. This can be<br>
avoided using the NOCHECK option:"</i><br><br>But it is not working for me...<br>the commands:<br>###############################################<br><font style="color: rgb(102, 102, 102);" size="2"><span style="color: rgb(0, 0, 0);"> hf;wf,21,2,3;occ,9,3;core,3,0;</span><br style="color: rgb(0, 0, 0);">
<span style="color: rgb(0, 0, 0);"> rccsd(t),nocheck;occ,9,3;core,3,0;wf,21,2,3;maxit,50;</span><br></font>###############################################<br><br>gives the output:<br><br><br>################################################################################<br>
1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992<br><br><br> CCSD(T) terms to be evaluated (factor= 1.000)<br><br><br> Number of core orbitals: 3 ( 3 0 )<br>
Number of closed-shell orbitals: 6 ( 4 2 )<br> Number of active orbitals: 3 ( 2 1 )<br> Number of external orbitals: 57 ( 39 18 )<br><br> Number of N-1 electron functions: 15<br> Number of N-2 electron functions: 105<br>
Number of singly external CSFs: 505<br> Number of doubly external CSFs: 145367<br> Total number of CSFs: 145872<br><br> Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.2)<br>
<br> Reference energy: -162.87679529<br><br> ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME<br> 1 1.19533260 -0.43425695 -163.31105224 -0.43425695 -0.06671281 0.31E-01 0.29E-01 0 0 2.96<br>
2 1.24334978 -0.48081842 -163.35761371 -0.04656147 -0.01839891 0.35E-02 0.13E-01 0 0 5.37<br> 3 1.26242088 -0.46677986 -163.34357514 0.01403857 -0.00908387 0.82E-02 0.49E-02 1 1 7.78<br>
4 1.27634069 -0.47389265 -163.35068794 -0.00711280 -0.00141058 0.92E-03 0.19E-02 2 2 10.20<br> 5 1.30280749 -0.47615772 -163.35295301 -0.00226507 -0.00135016 0.61E-03 0.27E-02 3 3 12.64<br>
6 1.32923488 -0.47712327 -163.35391856 -0.00096555 -0.00152653 0.46E-03 0.37E-02 4 4 15.09<br> 7 1.28040848 -0.47752562 -163.35432091 -0.00040235 -0.00067791 0.56E-03 0.78E-03 5 5 17.55<br>
8 1.28640924 -0.47865504 -163.35545033 -0.00112941 -0.00022323 0.28E-03 0.94E-04 6 6 20.01<br> 9 1.30067887 -0.47928270 -163.35607799 -0.00062766 -0.00009588 0.10E-03 0.36E-04 6 3 22.47<br>
10 1.31307219 -0.48007126 -163.35686655 -0.00078856 -0.00004564 0.49E-04 0.20E-04 6 1 24.92<br> 11 1.32156402 -0.48025969 -163.35705498 -0.00018843 -0.00001376 0.14E-04 0.53E-05 6 2 27.37<br>
12 1.32521302 -0.48043960 -163.35723489 -0.00017991 -0.00000697 0.91E-05 0.29E-05 6 5 29.83<br> 13 1.32668883 -0.48049301 -163.35728830 -0.00005341 -0.00000422 0.60E-05 0.16E-05 6 2 32.29<br>
14 1.32809397 -0.48052117 -163.35731646 -0.00002816 -0.00000224 0.33E-05 0.99E-06 6 3 34.75<br> 15 1.32805257 -0.48049304 -163.35728833 0.00002813 -0.00000118 0.20E-05 0.31E-06 6 4 37.21<br>
16 1.32876925 -0.48048608 -163.35728137 0.00000696 -0.00000073 0.11E-05 0.26E-06 6 5 39.67<br> 17 1.32910751 -0.48046022 -163.35725551 0.00002586 -0.00000057 0.52E-06 0.79E-06 6 6 42.12<br>
18 1.32932032 -0.48046524 -163.35726053 -0.00000502 -0.00000056 0.41E-06 0.10E-05 6 1 44.58<br> 19 1.32934348 -0.48046694 -163.35726223 -0.00000170 -0.00000055 0.43E-06 0.97E-06 6 2 47.03<br>
20 1.32936265 -0.48046744 -163.35726273 -0.00000050 -0.00000055 0.42E-06 0.10E-05 6 2 49.49<br> 21 1.32934845 -0.48046706 -163.35726235 0.00000039 -0.00000055 0.42E-06 0.98E-06 6 2 51.94<br>
22 1.32935805 -0.48046732 -163.35726261 -0.00000026 -0.00000055 0.42E-06 0.10E-05 6 2 54.41<br> 23 1.32935170 -0.48046715 -163.35726244 0.00000017 -0.00000055 0.42E-06 0.99E-06 6 2 56.86<br>
24 1.32935598 -0.48046726 -163.35726255 -0.00000012 -0.00000055 0.42E-06 0.99E-06 6 2 59.33<br> 25 1.32935312 -0.48046719 -163.35726248 0.00000008 -0.00000055 0.42E-06 0.99E-06 6 2 61.78<br>
26 1.32935505 -0.48046724 -163.35726253 -0.00000005 -0.00000055 0.42E-06 0.99E-06 6 2 64.23<br> 27 1.32935376 -0.48046720 -163.35726249 0.00000004 -0.00000055 0.42E-06 0.99E-06 6 2 66.68<br>
28 1.32935463 -0.48046723 -163.35726252 -0.00000002 -0.00000055 0.42E-06 0.99E-06 6 2 69.14<br> 29 1.32935405 -0.48046721 -163.35726250 0.00000002 -0.00000055 0.42E-06 0.99E-06 6 2 71.60<br>
30 1.32935443 -0.48046722 -163.35726251 -0.00000001 -0.00000055 0.42E-06 0.99E-06 6 2 74.06<br> 31 1.32935417 -0.48046721 -163.35726250 0.00000001 -0.00000055 0.42E-06 0.99E-06 6 2 76.52<br>
32 1.32935435 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 78.99<br> 33 1.32935423 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 81.44<br>
34 1.32935431 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 83.89<br> 35 1.32935426 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 86.35<br>
36 1.32935429 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 88.80<br> 37 1.32935427 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 91.26<br>
38 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 93.72<br> 39 1.32935427 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 96.18<br>
40 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 98.64<br> 41 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 101.10<br>
42 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 103.55<br> 43 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 106.00<br>
44 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 108.45<br> 45 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 110.91<br>
46 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 113.37<br> 47 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 115.83<br>
48 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 118.29<br> 49 1.32935428 -0.48046722 -163.35726251 0.00000000 -0.00000055 0.42E-06 0.99E-06 6 2 120.75<br>
<br> Norm of t1 vector: 0.10427040 S-energy: -0.01126801 T1 diagnostic: 0.06591358<br> Norm of t2 vector: 0.22508388 P-energy: -0.46919921<br><br> ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS<br>
<br> Spin contamination <S**2-Sz**2-Sz> 0.00000000<br><br><br> RESULTS<br> =======<br><br> Reference energy -162.876795289769<br> Correlation energy -0.480467217250<br> !RHF-RCCSD ENERGY -163.357262507018<br>
<br> Program statistics:<br><br> Available memory in ccsd: 47586046<br> Min. memory needed in ccsd: 484006<br> Max. memory used in ccsd: 655158<br> Max. memory used in cckext: 629290 (49 integral passes)<br>
Max. memory used in cckint: 611316 ( 1 integral passes)<br>#############################################################################################<br><br><br><br>Another thing that I still don't understand is why it puts 6 orbitals in closed, If I use the closed card in rccsd(t), an strange error appears.<br>
<br><br>Any hint is welcome<br>thanks<br><br><br><br><br>-- <br>Breno Rodrigues Lamaghere Galvão<br><br>