mp2 error

From NWChem

Viewed 1827 times, With a total of 2 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 10
Posts 22
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

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Vet
Threads 4
Posts 597
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
Threads 10
Posts 22
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


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC