[molpro-user] problem with calculation of potential energy curve

[Yang Chuanlu]

Dear all,
   I calculate potential energy curve of NiSc with CASSCF/MRCI. The 
curve at CASSCF level is OK, however the one at MRCI level is not 
smoth at 3.45 angstrom. Here is the input file and the relative 
output.Any idea is appreciate. Thanks in advance.  

Chuanlu Yang

input
geometry={angstrom
Ni
Sc,Ni,r(i)}
basis={
ECP,Sc,ECP10MDF
spdf,sc,ECP10MDF;c
ECP,Ni,ECP10MDF
spdf,Ni,ECP10MDF;c
}
aa=1.8
r(1)=aa
Gprint,orbitals
HF
maxiter,300
casscf
occ,9,4,4,1
close,4,2,2,0
do i=1,50
r(i)=aa+(i-1)*0.05
casscf
maxiter,50
occ,9,4,4,1;
close,4,2,2
start,2140.2
NATORB,2140.2,CI
ecas(i)=energy
Ci;
orbit,2140.2
mre(i)=energy
enddo
table,r,ecas,mre

output
>    R       E(CASSCF)     E(MRCI)
>    1.80   -215.9579079   -216.1717528
>    1.85   -215.9767599   -216.1892770
>    1.90   -215.9933609   -216.2128885
>    1.95   -216.0079162   -216.2334261
>    2.00   -216.0205857   -216.2491605
>    2.05   -216.0315627   -216.2618751
>    2.10   -216.0410259   -216.2723556
>    2.15   -216.0491368   -216.2810349
>    2.20   -216.0560414   -216.2882078
>    2.25   -216.0618721   -216.2940957
>    2.30   -216.0667485   -216.2988757
>    2.35   -216.0707793   -216.3026948
>    2.40   -216.0740627   -216.3056769
>    2.45   -216.0766873   -216.3079275
>    2.50   -216.0787329   -216.3095372
>    2.55   -216.0802706   -216.3105839
>    2.60   -216.0813640   -216.3111345
>    2.65   -216.0820694   -216.3112419
>    2.70   -216.0824364   -216.3109613
>    2.75   -216.0825091   -216.3103304
>    2.80   -216.0823261   -216.3093822
>    2.85   -216.0819215   -216.3081421
>    2.90   -216.0813251   -216.3066274
>    2.95   -216.0805632   -216.3048519
>    3.00   -216.0796587   -216.3028074
>    3.05   -216.0786316   -216.3005271
>    3.10   -216.0774994   -216.2980420
>    3.15   -216.0762772   -216.2954232
>    3.20   -216.0749785   -216.2927622
>    3.25   -216.0736146   -216.2901287
>    3.30   -216.0721959   -216.2875403
>    3.35   -216.0707312   -216.2849621
>    3.40   -216.0692287   -216.2822611
>    3.45   -216.0679097   -216.2941165
>    3.50   -216.0663733   -216.2926126
>    3.55   -216.0648160   -216.2910847
>    3.60   -216.0632432   -216.2895373
>    3.65   -216.0616596   -216.2879747
>    3.70   -216.0600696   -216.2864011
>    3.75   -216.0584770   -216.2848208
>    3.80   -216.0568853   -216.2832368
>    3.85   -216.0552975   -216.2816540
>    3.90   -216.0537161   -216.2800746
>    3.95   -216.0521434   -216.2785013
>    4.00   -216.0505814   -216.2769364
>    4.05   -216.0490316   -216.2753820
>    4.10   -216.0474956   -216.2738398
>    4.15   -216.0459746   -216.2723115
>    4.20   -216.0444697   -216.2707984
>    4.25   -216.0429816   -216.2693015

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