Dear all,
I just compiled NWChem-6.1.1 and started running simple examples which I found here http://nwchemgit.github.io/index.php/Release62:Excited-State_Calculations .
For all examples I got the same error in output file: "There is an error related to the specified geometry"; except the first one "h2o" (there was no any error!) and the last one (there was an error: failed to expand subspace size:: 0). Moreover, even If I take input with water (which running without any errors) and remove let say oxygen from geometry (so I leave only H2) and run this input I get the same error again: "There is an error related to the specified geometry".
Here is my input for H2:
________________________________________________
START h2o
TITLE "B3LYP/6-31G* H2O"
GEOMETRY
O 0.00000000 0.00000000 0.12982363
H 0.75933475 0.00000000 -0.46621158
H -0.75933475 0.00000000 -0.46621158
END
BASIS
* library 6-31G*
END
DFT
XC B3LYP
END
TDDFT
RPA
NROOTS 20
END
TASK TDDFT ENERGY
___________________________________________
I would appreciate any help
Thanks in advance
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