[molpro-user] NACME calculations

[diwaker kumar]

 Dear, molpeo users..
i have few questions regarding NACME CALCULATIONS

1)  from where i can get the example lif_nacme.test, as i am unable to
locate it

2)  i run the same example give  in the manual of molpro as Lif_nacme.com
for Lif NACME calculations but my output differs from the output given in
the manual . both outputs are as below.. any comments for this?
thanks in advance...

 mu output for file lif_nacme.com



 Non-adiabatic couplings for LiF
       R      NACME1P       NACME1M       NACMEAV       NACME2
    10.0    0.00000000    0.00000000    0.00000000   -0.22600196
    10.5   -0.22600196   -0.22600196   -0.22600196   -0.51247315
    11.0   -0.51247315   -0.51247315   -0.51247315    0.76377346
    11.5    0.76377346    0.76377346    0.76377346    0.42636915
    12.0    0.42636915    0.42636915    0.42636915    0.19205838
    12.5    0.19205838    0.19205838    0.19205838    0.09715012
    13.0    0.09715012    0.09715012    0.09715012    0.05474641
    13.5    0.05474641    0.05474641    0.05474641    0.03323417
    14.0    0.03323417    0.03323417    0.03323417    0.02122937
    14.5    0.02122937    0.02122937    0.02122937    0.01406018
    15.0    0.01406018    0.01406018    0.01406018    0.00956297
    15.5    0.00956297    0.00956297    0.00956297    0.00663650
    16.0    0.00663650    0.00663650    0.00663650    0.00467744
    16.5    0.00467744    0.00467744    0.00467744    0.00333543
    17.0    0.00333543    0.00333543    0.00333543    0.00239925
    17.5    0.00239925    0.00239925    0.00239925    0.00173577
    18.0    0.00173577    0.00173577    0.00173577    0.00126005
    18.5    0.00126005    0.00126005    0.00126005    0.00091558
    19.0    0.00091558    0.00091558    0.00091558    0.00066438
    19.5    0.00066438    0.00066438    0.00066438    0.00048104
    20.0    0.00048104    0.00048104    0.00048104    0.00034663


output given in the manual

 Non-adiabatic couplings for LiF

       R      NACME1P       NACME1M       NACMEAV       NACME2
    10.0   -0.22828936   -0.22328949   -0.22578942   -0.22578942
    10.5   -0.51777034   -0.50728914   -0.51252974   -0.51252974
    11.0    0.76672943    0.76125391    0.76399167    0.76399167
    11.5    0.42565202    0.42750263    0.42657733    0.42657733
    12.0    0.19199878    0.19246799    0.19223338    0.19223338




thanks
yours sincerely
Diwaker
Research Scholar
School of Basic sciences
Indian Institute of technology Mandi(H.P)
+919736660660
Email Id-:
diwakerphysics at gmail.com
diwakerphysics at yahoo.in
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