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<p class=MsoNormal>Hello,<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>I would like to calculate the CCSD(T) energy, including a counterpoise
correction, for a histidine:3-methyladenine dimer system using a custom basis
set (input file is below). When the calculation is run on the entire dimer, it
ends fairly quickly at the Hartree-Fock level with this error:<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>1PROGRAM * RHF-SCF (CLOSED
SHELL) Authors: W. Meyer, H.-J. Werner<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal> NUMBER OF ELECTRONS:
57+ 57- SPACE SYMMETRY=1 SPIN
SYMMETRY=Singlet<o:p></o:p></p>
<p class=MsoNormal> CONVERGENCE THRESHOLDS: 1.00E-06
(Density) 1.00E-09 (Energy)<o:p></o:p></p>
<p class=MsoNormal> MAX. NUMBER OF
ITERATIONS: 60<o:p></o:p></p>
<p class=MsoNormal> INTERPOLATION TYPE:
DIIS<o:p></o:p></p>
<p class=MsoNormal> INTERPOLATION
STEPS:
2 (START) 1 (STEP)<o:p></o:p></p>
<p class=MsoNormal> LEVEL
SHIFTS:
0.00 (CLOSED) 0.00 (OPEN)<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal> Molecular orbital dump at
record 2100.2<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal> ITERATION
DDIFF
GRAD
ENERGY 2-EL.EN.
DIPOLE MOMENTS DIIS<o:p></o:p></p>
<p class=MsoNormal> 1
0.000D+00 0.000D+00
-554.03302858 3535.800732 9.684713
65.569262 5.382247 0<o:p></o:p></p>
<p class=MsoNormal> 2
0.000D+00 0.424D-01
-507.38657748 3107.434242 -5.805528 **********
-20.546034 0<o:p></o:p></p>
<p class=MsoNormal> 3
0.264D+01 0.681D-01
-386.52136963 3700.137100 4.579841 194.534736
10.367306 1<o:p></o:p></p>
<p class=MsoNormal> 4
0.351D+01 0.873D-01
-635.08870800 2776.919492 26.830111 137.071477
8.804970 2<o:p></o:p></p>
<p class=MsoNormal> 5
0.347D+01 0.492D-01
-410.96385231 3198.645777 -26.328015 **********
-2.290547 3<o:p></o:p></p>
<p class=MsoNormal> 6
0.283D+00 0.106D+00
-496.34966624 3100.377633 -29.512781 **********
-1.681392 4<o:p></o:p></p>
<p class=MsoNormal> 7
0.113D+00 0.100D+00
-513.56079905 3069.436091 -27.008989 **********
-2.157266 5<o:p></o:p></p>
<p class=MsoNormal> 8
0.223D-01 0.101D+00
-515.46611771 3066.635378 -27.258586 **********
-2.222678 6<o:p></o:p></p>
<p class=MsoNormal> 9
0.368D-02 0.977D-01
-517.67770035 3061.446952 -26.923169 **********
-2.499250 7<o:p></o:p></p>
<p class=MsoNormal> 10 0.607D-02
0.953D-01 -517.57861473 3061.501324
-26.843453 ********** -2.507968 8<o:p></o:p></p>
<p class=MsoNormal> 11
0.522D-03 0.952D-01
-517.60738217 3061.230615 -27.121964 **********
-2.598947 9<o:p></o:p></p>
<p class=MsoNormal> 12
0.133D-02 0.951D-01
-264.99807207 3330.416722 -8.621534 **********
-29.249625 9<o:p></o:p></p>
<p class=MsoNormal> ?TOTAL ENERGY UNREASONABLE, ETOT
= -0.26500D+03, ENEST
= -0.72700D+03<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal> GA ERROR fehler on processor 0<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>We have run the two corresponding BSSE energy calculations
using “dummy” for the appropriate atoms, and the calculations have
finished with no problems. We have also done calculations on larger systems
(which also have the positive charge) so it is not the capacity of our
computers. Does anyone have any suggestions on how to make these calculations
converge? All suggestions are greatly appreciated.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Thanks,<o:p></o:p></p>
<p class=MsoNormal>~Lesley Rutledge<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Input file:<o:p></o:p></p>
<p class=MsoNormal>***,his and 3-methyladenine<o:p></o:p></p>
<p class=MsoNormal> memory,400,M<o:p></o:p></p>
<p class=MsoNormal> geomtyp=xyz<o:p></o:p></p>
<p class=MsoNormal> geometry={<o:p></o:p></p>
<p class=MsoNormal> 28
<o:p></o:p></p>
<p class=MsoNormal> Histidine-3-methyladenine dimer <o:p></o:p></p>
<p class=MsoNormal> N1,-1.52492,-1.41892,0.92850<o:p></o:p></p>
<p class=MsoNormal> C2,-0.44273,-1.41892,0.09970<o:p></o:p></p>
<p class=MsoNormal> C3,-0.95938,-1.41892,-1.19505<o:p></o:p></p>
<p class=MsoNormal> N4,-2.33246,-1.41892,-1.17951<o:p></o:p></p>
<p class=MsoNormal> C5,-2.63814,-1.41892,0.10507<o:p></o:p></p>
<p class=MsoNormal> N6,0.89621,-1.41892,0.35469<o:p></o:p></p>
<p class=MsoNormal> C7,1.69631,-1.41892,-0.75011<o:p></o:p></p>
<p class=MsoNormal> N8,1.28677,-1.41892,-1.99865<o:p></o:p></p>
<p class=MsoNormal> C9,-0.04784,-1.41892,-2.27533<o:p></o:p></p>
<p class=MsoNormal> C10,1.43204,-1.41892,1.72447<o:p></o:p></p>
<p class=MsoNormal> N11,-0.43408,-1.41892,-3.54289<o:p></o:p></p>
<p class=MsoNormal> C12,0.94935,3.72509,0.81791<o:p></o:p></p>
<p class=MsoNormal> N13,-0.42567,3.69593,0.80111<o:p></o:p></p>
<p class=MsoNormal> C14,1.33173,2.40189,0.82259<o:p></o:p></p>
<p class=MsoNormal> C15,-0.81066,2.38515,0.79642<o:p></o:p></p>
<p class=MsoNormal> N16,0.23398,1.57049,0.80917<o:p></o:p></p>
<p class=MsoNormal> H17,-1.42016,-1.41892,-3.78167<o:p></o:p></p>
<p class=MsoNormal> H18,0.26237,-1.41892,-4.28088<o:p></o:p></p>
<p class=MsoNormal> H19,2.76572,-1.41892,-0.55575<o:p></o:p></p>
<p class=MsoNormal> H20,-3.64094,-1.41892,0.51326<o:p></o:p></p>
<p class=MsoNormal> H21,-1.53785,-1.41892,1.94456<o:p></o:p></p>
<p class=MsoNormal> H22,2.51995,-1.41892,1.66863<o:p></o:p></p>
<p class=MsoNormal> H23,1.09817,-2.31784,2.24663<o:p></o:p></p>
<p class=MsoNormal> H24,1.09817,-0.52001,2.24663<o:p></o:p></p>
<p class=MsoNormal> H25,-1.03883,4.50102,0.79362<o:p></o:p></p>
<p class=MsoNormal> H26,2.33664,2.00236,0.83486<o:p></o:p></p>
<p class=MsoNormal> H27,-1.84976,2.08424,0.78371<o:p></o:p></p>
<p class=MsoNormal> H28,1.50677,4.65005,0.82472<o:p></o:p></p>
<p class=MsoNormal> }<o:p></o:p></p>
<p class=MsoNormal> GTHRESH,ENERGY=1.d-8<o:p></o:p></p>
<p class=MsoNormal> CARTESIAN<o:p></o:p></p>
<p class=MsoNormal> BASIS<o:p></o:p></p>
<p class=MsoNormal> s,H,6-31G;c<o:p></o:p></p>
<p class=MsoNormal> sp,C,6-31G;c<o:p></o:p></p>
<p class=MsoNormal> sp,N,6-31G;c<o:p></o:p></p>
<p class=MsoNormal> d,C,0.25<o:p></o:p></p>
<p class=MsoNormal> d,N,0.25<o:p></o:p></p>
<p class=MsoNormal> d,O,0.25<o:p></o:p></p>
<p class=MsoNormal> END<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal> {hf<o:p></o:p></p>
<p class=MsoNormal> wf,charge=1}
<o:p></o:p></p>
<p class=MsoNormal> {ccsd(t)<o:p></o:p></p>
<p class=MsoNormal> wf,charge=1}<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
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