| 9:43:12 AM PDT - Thu, Jun 27th 2019 |
|
This means that the NWChem installation you are using is not working correctly.
Could you please provide details about the NWChem installation you are using?
Quote:Hong420 Jun 26th 8:02 pmDear all,
Just finish the compilation of NWChem and test for the sample input (H2O)
start h2o
title "Water in 6-31g basis set"
geometry units au
O 0.00000000 0.00000000 0.00000000
H 0.00000000 1.43042809 -1.10715266
H 0.00000000 -1.43042809 -1.10715266
end
basis
H library 6-31g
O library 6-31g
end
task scf
In NWChem website it states that "The final energy should be -75.983998.".
However, my calculation results in "Total SCF energy = -99.730842584334"
Does anyone know the reason?
Thank you! |