[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

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

_________________________________________________________________
与联机的朋友进行交流，请使用 MSN Messenger:  http://messenger.msn.com/cn