1.5. Hello water! Your first ORCA calculation¶
After setting up ORCA correctly, you are ready to perform your first calculation with ORCA! Here, we will exemplarily compute the energy of a water molecule using Hartree-Fock theory and the def2-SVP basis set. We will use the following hellowater.inp ORCA input file:
! HF DEF2-SVP
* XYZ 0 1
O 0.0000 0.0000 0.0626
H -0.7920 0.0000 -0.4973
H 0.7920 0.0000 -0.4973
*
Hint
The input usually has the .inp extension, but .txt is also ok.
You can now run ORCA.
orca hellowater.inp > hellowater.out
The output is then printed in the file hellowater.out in working directory.
*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
[...]
You can then open the output file to see the results of your calculation (make sure not to overwrite it while the calculation is running). If the calculation ended normally, a respective message is printed to the end of the output file.
****ORCA TERMINATED NORMALLY****
The energy of the water molecule can now be found in the output file:
------------------------- --------------------
FINAL SINGLE POINT ENERGY -75.959340303174
------------------------- --------------------
Congratulations, you successfully ran your first quantum chemical calculation with ORCA!