[molpro-user] df-lccsd(t) with avtz (Li+ complex)

[Hanusha Bhakhoa]

Dear All,
Greetings.
We are performing a single point df-lccsd(t) calculation using both the
AVDZ and AVTZ basis sets.
AVDZ works well without any problem while the one with AVTZ ends up with
the following error:

Number of orbital triples:     7945  Number of 3-external CSFS:
 2754701851835

 Triples domains:           min=  91  max=1217  average= 636
 United T domains:          min=1151  max=1815  average=1505
 Triples per orbital:       min= 104  max= 895  average= 344
 in reltripldom: MXDOMT exceeded                381360

Do you have any suggestions how to solve this problem?

Enclosed is the input file.

***,Li_b3_thf_35 ok C2 [71.7] B3LYP
  memory,1000,m
     ! memory

 geomtyp=xyz
      ! use cartesian coordinates xmol style
 geometry={
 58
     ! Number of atoms
 LiC16N4H36O
   C        -3.128677000000     -0.018505000000      0.130705000000
   H        -4.126574000000      0.079878000000     -0.322343000000
   H        -3.040585000000      0.708115000000      0.939728000000
   H        -3.053719000000     -1.014327000000      0.568010000000
   C         0.000000000000     -3.314177000000     -0.015712000000
   H        -0.053744000000     -4.257947000000     -0.579444000000
   H        -0.752410000000     -3.343794000000      0.773126000000
   H         0.979310000000     -3.258785000000      0.460434000000
   C         3.128677000000      0.018505000000      0.130705000000
   H         3.040585000000     -0.708115000000      0.939728000000
   H         3.053719000000      1.014327000000      0.568010000000
   H         4.126574000000     -0.079878000000     -0.322343000000
   C         0.000000000000      3.314177000000     -0.015712000000
   H         0.053744000000      4.257947000000     -0.579444000000
   H         0.752410000000      3.343794000000      0.773126000000
   H        -0.979310000000      3.258785000000      0.460434000000
   C        -2.090187000000     -0.824205000000     -1.912474000000
   H        -1.482806000000     -0.470860000000     -2.748099000000
   H        -3.111994000000     -0.943134000000     -2.306710000000
   C        -1.585306000000     -2.190831000000     -1.448690000000
   H        -1.644971000000     -2.895464000000     -2.292865000000
   H        -2.253031000000     -2.584355000000     -0.680191000000
   C         0.803797000000     -2.075191000000     -1.934219000000
   H         0.441825000000     -1.420307000000     -2.729322000000
   H         0.956007000000     -3.063203000000     -2.396995000000
   C         2.145596000000     -1.559723000000     -1.415633000000
   H         2.888100000000     -1.605511000000     -2.226540000000
   H         2.512403000000     -2.224023000000     -0.631407000000
   C         2.090187000000      0.824205000000     -1.912474000000
   H         1.482806000000      0.470860000000     -2.748099000000
   H         3.111994000000      0.943134000000     -2.306710000000
   C         1.585306000000      2.190831000000     -1.448690000000
   H         1.644971000000      2.895464000000     -2.292865000000
   H         2.253031000000      2.584355000000     -0.680191000000
   C        -0.803797000000      2.075191000000     -1.934219000000
   H        -0.441825000000      1.420307000000     -2.729322000000
   H        -0.956007000000      3.063203000000     -2.396995000000
   C        -2.145596000000      1.559723000000     -1.415633000000
   H        -2.888100000000      1.605511000000     -2.226540000000
   H        -2.512403000000      2.224023000000     -0.631407000000
   C         0.480126000000      1.087087000000      2.869333000000
   H        -0.238184000000      1.910774000000      2.816175000000
   H         1.439202000000      1.425590000000      2.474707000000
   C         0.569946000000      0.513584000000      4.280399000000
   H         0.457752000000      1.281991000000      5.046137000000
   H         1.532313000000      0.018121000000      4.434494000000
   C        -0.569946000000     -0.513584000000      4.280399000000
   H        -0.457752000000     -1.281991000000      5.046137000000
   H        -1.532313000000     -0.018121000000      4.434494000000
   C        -0.480126000000     -1.087087000000      2.869333000000
   H        -1.439202000000     -1.425590000000      2.474707000000
   H         0.238184000000     -1.910774000000      2.816175000000
   N        -2.049891000000      0.198300000000     -0.847353000000
   N        -0.224763000000     -2.141369000000     -0.876553000000
   N         2.049891000000     -0.198300000000     -0.847353000000
   N         0.224763000000      2.141369000000     -0.876553000000
   O         0.000000000000      0.000000000000      2.028349000000
   Li        0.000000000000      0.000000000000      0.021860000000
 }

 gprint,orbitals

 basis={
 default,avtz
 Li=wcvtz
 set,mp2fit
 default,avtz/mp2fit
 Li=wcvtz/mp2fit
 set,dfjk,
 default,avtz/jkfit
 spdf,Li,def2-qzvpp/jkfit,c
 }

 {df-hf,df_basis=dfjk;wf,170,1,0}
 {DF-LCCSD(T);core,21}

Thank you.

Kind regards,
Hanusha

*** I do not fear computers. I fear the lack of them.

                                                              ~ Issac
Asimov ***
---------------------------
Hanusha Bhakhoa
PhD Scholar
Computational Chemistry Group <http://sites.uom.ac.mu/ccuom/>
Department of Chemistry
University of Mauritius <http://www.uom.ac.mu/>
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