[molpro-user] K+ cation + LCCSD(T) + DF-approximation
Hanusha Bhakhoa
hbhakhoa at gmail.com
Sat May 2 19:00:31 BST 2015
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>
More information about the Molpro-user
mailing list