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

Yang Chuanlu yangchuanlu at hotmail.com
Mon Oct 31 15:19:08 GMT 2005

```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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```