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Re^2: Unusual error in MECI optimization

Alex Granovsky
gran@classic.chem.msu.su


Indeed this is exactly the solution I wanted to suggest you.
It is described in the second post to the same thread I have already mentioned:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8850-1064+00.htm

Hope this helps.

Kind regards,
Alex Granovsky



On Fri Aug 1 '14 4:47pm, Antonio Carlos Borin wrote
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>Instead of using wstate(1)=0,0,1,1, as suggested in the thread, I´ve added the keyword  multiw=.t. to $mcaver (now it is: $mcaver jstate=4 conic=2 target=pure multiw=.t. $end)

>It is working even with wstate(1)=1,1,1,1. Is it another way to solve the problem, or it is necessary to use 2 states only (wstate(1)=0,0,1,1)?

>Best
>Antonio


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