mp2 error
Clicked A Few Times
11:43:01 AM PST - Fri, Mar 1st 2013
Hello there,

I was trying to perform a single point energy calculation at MP2/aug-cc-pVTZ level. The system is about 90 atoms including a couple of zinc. The calculation didn't run very long before dead with a line "i2effb: uh? 0" in the bottom of the output. What does this mean? Any suggestions?

Thank you!

Best,
Yue

Forum Vet
1:04:39 PM PST - Fri, Mar 1st 2013
Post input deck
Please post the input deck. It fails in the SCF, and seems to have issues with reading from disk. You may try adding "direct" to the scf input block.

Bert

Clicked A Few Times
3:56:05 PM PST - Fri, Mar 1st 2013
Here is the input:

start molecule

title m2
memory stack 1000 mb heap 100 mb global 500 mb
charge 0

geometry 
 Zn        -0.44645        0.99674        1.11969

 ...

 ...

 ...
end

basis
 * library aug-cc-pVTZ
end

mp2
 freeze core
end

scf 
 maxiter 2000
end

task mp2 energy


I could try to add direct and see if it works.

Thank you!

Best,
Yue

Quote:Bert Mar 1st 8:04 pm
Please post the input deck. It fails in the SCF, and seems to have issues with reading from disk. You may try adding "direct" to the scf input block.

Bert


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