[molpro-user] {SPAM}? Total Energy Unreasonable Error

[Lesley Rutledge]

Hello,

 

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:

 

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner

 

 

 NUMBER OF ELECTRONS:      57+   57-    SPACE SYMMETRY=1    SPIN
SYMMETRY=Singlet

 CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-09 (Energy)

 MAX. NUMBER OF ITERATIONS:       60

 INTERPOLATION TYPE:            DIIS

 INTERPOLATION STEPS:              2 (START)      1 (STEP)

 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)

 

 

 

 

 Molecular orbital dump at record        2100.2

 

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.
DIPOLE MOMENTS         DIIS

    1      0.000D+00      0.000D+00      -554.03302858   3535.800732
9.684713  65.569262   5.382247    0

    2      0.000D+00      0.424D-01      -507.38657748   3107.434242
-5.805528 ********** -20.546034    0

    3      0.264D+01      0.681D-01      -386.52136963   3700.137100
4.579841 194.534736  10.367306    1

    4      0.351D+01      0.873D-01      -635.08870800   2776.919492
26.830111 137.071477   8.804970    2

    5      0.347D+01      0.492D-01      -410.96385231   3198.645777
-26.328015 **********  -2.290547    3

    6      0.283D+00      0.106D+00      -496.34966624   3100.377633
-29.512781 **********  -1.681392    4

    7      0.113D+00      0.100D+00      -513.56079905   3069.436091
-27.008989 **********  -2.157266    5

    8      0.223D-01      0.101D+00      -515.46611771   3066.635378
-27.258586 **********  -2.222678    6

    9      0.368D-02      0.977D-01      -517.67770035   3061.446952
-26.923169 **********  -2.499250    7

   10      0.607D-02      0.953D-01      -517.57861473   3061.501324
-26.843453 **********  -2.507968    8

   11      0.522D-03      0.952D-01      -517.60738217   3061.230615
-27.121964 **********  -2.598947    9

   12      0.133D-02      0.951D-01      -264.99807207   3330.416722
-8.621534 ********** -29.249625    9

 ?TOTAL ENERGY UNREASONABLE, ETOT =        -0.26500D+03, ENEST =
-0.72700D+03

 

 GA ERROR fehler on processor   0

 

 

 

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.

 

Thanks,

~Lesley Rutledge

 

Input file:

***,his and 3-methyladenine

 memory,400,M

 geomtyp=xyz

 geometry={

 28


 Histidine-3-methyladenine dimer 

 N1,-1.52492,-1.41892,0.92850

 C2,-0.44273,-1.41892,0.09970

 C3,-0.95938,-1.41892,-1.19505

 N4,-2.33246,-1.41892,-1.17951

 C5,-2.63814,-1.41892,0.10507

 N6,0.89621,-1.41892,0.35469

 C7,1.69631,-1.41892,-0.75011

 N8,1.28677,-1.41892,-1.99865

 C9,-0.04784,-1.41892,-2.27533

 C10,1.43204,-1.41892,1.72447

 N11,-0.43408,-1.41892,-3.54289

 C12,0.94935,3.72509,0.81791

 N13,-0.42567,3.69593,0.80111

 C14,1.33173,2.40189,0.82259

 C15,-0.81066,2.38515,0.79642

 N16,0.23398,1.57049,0.80917

 H17,-1.42016,-1.41892,-3.78167

 H18,0.26237,-1.41892,-4.28088

 H19,2.76572,-1.41892,-0.55575

 H20,-3.64094,-1.41892,0.51326

 H21,-1.53785,-1.41892,1.94456

 H22,2.51995,-1.41892,1.66863

 H23,1.09817,-2.31784,2.24663

 H24,1.09817,-0.52001,2.24663

 H25,-1.03883,4.50102,0.79362

 H26,2.33664,2.00236,0.83486

 H27,-1.84976,2.08424,0.78371

 H28,1.50677,4.65005,0.82472

 }

 GTHRESH,ENERGY=1.d-8

 CARTESIAN

 BASIS

   s,H,6-31G;c

   sp,C,6-31G;c

   sp,N,6-31G;c

   d,C,0.25

   d,N,0.25

   d,O,0.25

 END

 

 {hf

 wf,charge=1}


 {ccsd(t)

 wf,charge=1}

 

 

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