[molpro-user] K+ cation + LCCSD(T) + DF-approximation
hbhakhoa at gmail.com
Sat May 2 19:00:31 BST 2015
Dear Molpro Users,
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
1 ! Number of atoms
K 1.379341859470 0.000000000000 -0.878509398591
! lanl2dz ecp
! from EMSL basis set library
ECP, k, 10, 2 ;
5; ! d-ul potential
3; ! s-ul potential
5; ! p-ul potential
! (12s,11p)-> [1s1p] + uncontracted 5s4p3d2f = 6s5p3d2f
! from Molecular physics,2003,vol.101,No.3,405-412.
Using the above input, my calculation stops with the following (please see
NUMBER OF ELECTRONS: 4+ 4- SPACE SYMMETRY=1 SPIN SYMMETRY:
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
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
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.
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