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

Yang Chuanlu yangchuanlu at hotmail.com
Mon Oct 31 15:09:52 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

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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