[molpro-user] K+ cation + LCCSD(T) + DF-approximation

[Gerald Knizia]

Dear Hanusha,
the problem is caused by the contraction declaration on the p functions:

c,1.12,[11 coefficients].

For the p-functions only 11 primitives are given (...,even,11,...) and
only 11 coefficients are provided, but the contraction format is
declared as 1.12. If you change this to c,1.11,..., it will work.

We will see if we can add a diagnostic message to Molpro if something
like this is encountered.

Best wishes,
Gerald Knizia

On Sat, 2015-05-02 at 22:00 +0400, Hanusha Bhakhoa wrote:
> Dear Molpro Users,
> 
> 
>  
> 
> 
> Greetings.
> 
> 
>  
> 
> 
> I am performing some test computations on K+ cation using
> DF-approximation. 
> 
> 
> My input file is as follows:
> 
> 
>  
> 
> 
> ***, K test
> 
> 
>  memory,50,m                   ! memory
> 
> 
>  
> 
> 
> geomtyp=xyz        ! use cartesian coordinates xmol style
> 
> 
> geometry={
> 
> 
> 1              ! Number of atoms
> 
> 
> K
> 
> 
>   K         1.379341859470      0.000000000000     -0.878509398591
> 
> 
> }
> 
> 
>  
> 
> 
> gprint,orbitals,basis
> 
> 
>  
> 
> 
> basis={
> 
> 
> ! lanl2dz ecp 
> 
> 
> ! from EMSL basis set library 
> 
> 
> ECP, k, 10, 2 ;
> 
> 
> 5; !  d-ul potential 
> 
> 
> 1,1067.1081575,-10.0000000;
> 
> 
> 2,218.4185142,-124.3469306;
> 
> 
> 2,50.0433502,-43.9937468;
> 
> 
> 2,14.9374500,-16.5946158;
> 
> 
> 2,5.0996937,-1.8728686;
> 
> 
> 3; !  s-ul potential 
> 
> 
> 0,16.5503988,3.0000000;
> 
> 
> 1,19.1641591,10.4828609;
> 
> 
> 2,4.8910684,45.4561569;
> 
> 
> 5; !  p-ul potential 
> 
> 
> 0,95.3645855,5.0000000;
> 
> 
> 1,119.1209062,5.5748307;
> 
> 
> 2,57.0795815,309.6493189;
> 
> 
> 2,17.4450910,125.5951809;
> 
> 
> 2,4.4636131,23.1977649;
> 
> 
> !
> 
> 
> ! (12s,11p)-> [1s1p] + uncontracted 5s4p3d2f = 6s5p3d2f
> 
> 
> ! from Molecular physics,2003,vol.101,No.3,405-412.
> 
> 
> !
> 
> 
> 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; 
> 
> 
> 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;
> 
> 
> p,K,even,11,2.0,0.625;
> 
> 
> 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;
> 
> 
> s,k,3.5,1.2727273,0.4628099,0.1682945,0.061198;
> 
> 
> p,k,1.5,0.5555555,0.2057613,0.07620781;
> 
> 
> d,k,1.0,0.3333333,0.1111111;
> 
> 
> f,k,0.6,0.15
> 
> 
>  
> 
> 
> set,mp2fit,
> 
> 
> spdf,K,def2-qzvpp/mp2fit;c 
> 
> 
>  
> 
> 
> set,dfjk,
> 
> 
> spdfg,K,def2-qzvpp/jkfit;c 
> 
> 
> }
> 
> 
>  
> 
> 
> {df-hf,df_basis=dfjk;wf,8,1,0}
>             
> 
> 
> DF-LCCSD(T),basis_mp2=mp2fit,basis_ccsd=mp2fit
> 
> 
>  
> 
> 
> Using the above input, my calculation stops with the following (please
> see below): 
> 
> 
>  
> 
> 
> NUMBER OF ELECTRONS:       4+    4-    SPACE SYMMETRY=1    SPIN
> SYMMETRY: Singlet 
> 
> 
>  CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
> 
> 
>  INTEGRAL THRESHOLDS:       1.00E-11 (Initial)    1.00E-11 (Final)
> 
> 
>  MAX. NUMBER OF ITERATIONS:       60
> 
> 
>  INTERPOLATION TYPE:            DIIS
> 
> 
>  INTERPOLATION STEPS:              2 (START)      1 (STEP)
> 
> 
>  LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 
> 
> 
>  
> 
> 
>  
> 
> 
>  
> 
> 
>  
> 
> 
>    Atom=K  basis=ECP10MDF_GUESS    lmin=0  lmax=1
> 
> 
>  
> 
> 
>  Orbital guess generated from atomic densities. Full valence
> occupancy:    5
> 
> 
>  Coulomb and exchange fitting
> 
> 
>  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
> 
> 
>                                THR2HLF=    1.0D-11
> 
> 
>  
> 
> 
>  Molecular orbital dump at record        2100.2
> 
> 
>  
> 
> 
>  ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.
>            DIPOLE MOMENTS         
> 
> 
>  
> 
> 
> Actually, the point is that I am unable to spot the error! Can you
> please advise how to solve this problem?
> 
> 
>  
> 
> 
> Please also note that the corresponding RHF computation runs perfectly
> well.
> 
> 
>  
> 
> 
> Thank you.
> 
> 
>  
> 
> 
> Kind regards,
> 
> 
> Hanusha
> 
> 
>  
> 
> 
> *** I do not fear computers. I fear the lack of them. 
> 
> 
>                                                                    
> 
>                                                               ~ Issac
> Asimov ***
> 
> ---------------------------
> 
> 
> Hanusha Bhakhoa
> 
> 
> MPhil/PhD Scholar
> 
> 
> Computational Chemistry Group 
> 
> 
> Department of Chemistry
> 
> 
> University of Mauritius
> Please visit http://sites.uom.ac.mu/vccc2015/ 
> for an upcoming virtual conference.
> 
> 
> 
> 
>  
> 
> 
> 
> 
> 
> 
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