Excited state calculation

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When I try a simple computation (mostly to understand how NWChem works), a strange error always occours.



0:0:nga_create_config:ga_set_data:wrong dimension specified:: 0
(rank:0 hostname:Dell pid:9801):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
 0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Illegal seek"



This is really strange because the input is so simple (see below)


start H_excited
title "H_excited"
charge 0

geometry units atomic
 h 0 0 0
end

basis
 * library 6-31G(3df,3pd)
end

dft
 mult 2
end

task tddft energy


I appreciate it if anyone can tell me what is wrong with the input.

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,

There's nothing wrong with your input. It looks like you have run into a genuine bug for this tiny special case. I'll look into it and provide a fix. I assure you things work fine for larger cases. Go ahead and try it.

Thanks for reporting this issue.

Best,
-Niri

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,

There's nothing wrong with your input. It looks like you have run into a genuine bug for this tiny special case. I'll look into it and provide a fix. I assure you things work fine for larger cases. Go ahead and try it.

Thanks for reporting this issue.

Best,
-Niri


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