<div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div class="gmail_quote"><div lang="EN-GB" link="blue" vlink="purple"><div><div><div>Dear Molpro Users,<br></div><div><p class="MsoNormal"><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal">Greetings.<u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal">I am performing some test computations on K+ cation using
DF-approximation. <u></u><u></u></p>

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<p class="MsoNormal">My input file is as follows:<u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">***, K test</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> memory,50,m
                  ! memory</span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">geomtyp=xyz  
     ! use cartesian coordinates xmol style</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">geometry={</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">1    
         ! Number of atoms</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">K</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">  K  
      1.379341859470      0.000000000000  
  -0.878509398591</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">}</span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">gprint,orbitals,basis</span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">basis={</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">! lanl2dz ecp </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">! from EMSL basis
set library </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">ECP, k, 10, 2 ;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">5; !  d-ul
potential </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">1,1067.1081575,-10.0000000;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">2,218.4185142,-124.3469306;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">2,50.0433502,-43.9937468;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">2,14.9374500,-16.5946158;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">2,5.0996937,-1.8728686;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">3; !  s-ul
potential </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">0,16.5503988,3.0000000;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">1,19.1641591,10.4828609;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">2,4.8910684,45.4561569;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">5; !  p-ul
potential </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">0,95.3645855,5.0000000;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">1,119.1209062,5.5748307;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">2,57.0795815,309.6493189;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">2,17.4450910,125.5951809;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">2,4.4636131,23.1977649;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">!</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">! (12s,11p)->
[1s1p] + uncontracted 5s4p3d2f = 6s5p3d2f</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">! from Molecular
physics,2003,vol.101,No.3,405-412.</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">!</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">s,K,40.0,20.0,10.0,5.0,2.5,1.25,0.625,0.3125,0.15625,0.078125,0.0390625,0.01953125; </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">c,1.12,0.001982,-0.019572,0.041492,-0.071322,-0.376926,0.291069,0.516090,0.462360,0.029315,0.022562,-0.010632,0.002820;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">p,K,even,11,2.0,0.625;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">c,1.12,-0.004146,-0.010392,-0.048503,0.012619,0.298603,0.398734,0.328472,0.087815,0.008821,-0.002221,0.000666;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">s,k,3.5,1.2727273,0.4628099,0.1682945,0.061198;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">p,k,1.5,0.5555555,0.2057613,0.07620781;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">d,k,1.0,0.3333333,0.1111111;</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">f,k,0.6,0.15</span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">set,mp2fit,</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">spdf,K,def2-qzvpp/mp2fit;c </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">set,dfjk,</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">spdfg,K,def2-qzvpp/jkfit;c </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">}</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">{df-hf,df_basis=dfjk;wf,8,1,0}
                     
                     
      </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">DF-LCCSD(T),basis_mp2=mp2fit,basis_ccsd=mp2fit</span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal">Using the above input, my calculation stops with the
following (please see below): <u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">NUMBER OF ELECTRONS:
      4+    4-    SPACE SYMMETRY=1  
 SPIN SYMMETRY: Singlet </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> CONVERGENCE
THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> INTEGRAL
THRESHOLDS:       1.00E-11 (Initial)    1.00E-11
(Final)</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> MAX. NUMBER OF
ITERATIONS:       60</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> INTERPOLATION
TYPE:            DIIS</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> INTERPOLATION
STEPS:              2 (START)    
 1 (STEP)</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> LEVEL SHIFTS:
                 0.00 (CLOSED)
 0.00 (OPEN) </span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">   Atom=K
 basis=ECP10MDF_GUESS    lmin=0  lmax=1</span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> Orbital guess
generated from atomic densities. Full valence occupancy:    5</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> Coulomb and
exchange fitting</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> Thresholds for
fitting:       THRAO_COUL= 1.0D-14    THRAO_EXCH=
1.0D-12    THRMO= 1.0D-11    THRPROD= 1.0D-11  
 THRASM= 1.0D-11</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red">     
                     
   THR2HLF=    1.0D-11</span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> Molecular
orbital dump at record        2100.2</span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:7.5pt;color:red"> ITERATION
  DDIFF            GRAD      
     ENERGY        2-EL.EN.    
       DIPOLE MOMENTS </span>     
  <u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal">Actually, the point is that I am unable to spot the error!
Can you please advise how to solve this problem?<u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal">Please also note that the corresponding RHF computation runs
perfectly well.<u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal">Thank you.<u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">Kind
regards,</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">Hanusha</span><u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">*** I
do not fear computers. I fear the lack of them. </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> 
                     
                     
                     </span><u></u><u></u></p>

<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"> 
                     
                     
                ~ Issac Asimov ***</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">---------------------------</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">Hanusha
Bhakhoa</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">MPhil/PhD
Scholar</span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif"><a href="http://sites.uom.ac.mu/ccuom/" target="_blank">Computational Chemistry
Group</a> </span><u></u><u></u></p>

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<p class="MsoNormal"><span style="font-size:10pt;font-family:Arial,sans-serif">Department
of Chemistry</span><u></u><u></u></p>

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<p class="MsoNormal" style="margin-bottom:12pt"><a href="http://www.uom.ac.mu/" style="font-family:Arial,sans-serif;font-size:10pt" target="_blank">University of Mauritius</a><br><font face="Arial, sans-serif"><span style="font-size:10pt">Please visit </span><span style="font-size:13.3333330154419px"><a href="http://sites.uom.ac.mu/vccc2015/" target="_blank">http://sites.uom.ac.mu/vccc2015/</a> <br>for an upcoming virtual conference.</span></font><br>
<br>
<u></u><u></u></p>

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<p class="MsoNormal"><u></u> <u></u></p>

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