[molpro-user] CASSCF/MRCI potential energy surfaces(PES)

[huang_zhengguo]

Dear molpro users,
When I calculated a 3-atom PES at the MRCI level(after CASSCF/state averaged
claculations), I couldn't obtain a smooth PES because of the crossing of two
states. I did my best but failed again and again. How can I do? can anyone
help me? as a example, one part of input and energy datas for 1D-PES are lited
as following:

input:

multi;            
occ,14,5;closed,7,3;
wf,36,1,0;state,1;wf,36,2,0;state,1;
maxit,100;
natorb,2140.2;     
emc(1)=energy(1)  
emc(2)=energy(2)    
                                                                 
mrci;                              
occ,14,5;core,4,1;wf,36,1,0;
maxiter,40,100;
eci=energy
ecid=energd


energy output:

2.3	-587.00014
2.6	-587.07689
2.8	-587.09622
2.95	-587.1009
3.05	-587.10066
3.1	-587.09963
3.15	-587.09783
3.2	-587.06658
3.25	-587.06508
3.3	-587.06708
3.4	-587.07213
3.5	-587.07715
3.7	-587.08595
3.9	-587.09291
4.2	-587.10071
4.5	-587.10619
5	-587.11185
5.5	-587.11473
6	-587.11598
7	-587.11666
8	-587.11666
9	-587.11659
10	-587.11654

Thank you very much!

Huang

Zhengguo Huang
Institute of Theoretical and Computational Chemistry, 
Nanjing University
22 Hankou Road
Nanjing 210093
P. R. China
Tel: 025-83686461-807
Mobile:138-13996435
Email:huang_zhengguo at eyou.com



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