error related to the specified geometry
Just Got Here
2:57:58 PM PDT - Fri, Mar 28th 2014
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

Forum Regular
10:37:06 AM PDT - Wed, Apr 2nd 2014
Hi, I don't spot any errors in the above input. I am assuming you commented out the oxygen atom coordinates (with a # ) in the above input. There could be hidden characters in your input. Have you tried running a dos2unix on your input file to clean any line termination characters, if any ?

If the input error persists, can you email me your input that shows the problem ?
My email: niri.govind@pnnl.gov

With regard to the subspace issue, we improved the way the subspace is handled in the 6.3 release, but that is not related to the input error you are seeing.

Thanks.

Best,
-Niri


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