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

[Hanusha Bhakhoa]

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 <http://sites.uom.ac.mu/ccuom/>

Department of Chemistry

University of Mauritius <http://www.uom.ac.mu/>
Please visit http://sites.uom.ac.mu/vccc2015/
for an upcoming virtual conference.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150502/ec029a54/attachment.html>