#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 718332 ########################
#
# queue_nwchem_JobId: 623b7eb79b0dbea0dd8a2388
# queue_nwchem_restart_count: 0
#
title "Example NWChem Input deck used to generate yaml input file for the Microsoft Quantum Development Kit" 

echo

start qsharp_chem_b3lyp_water

memory 1900 mb

charge 0


geometry units angstroms print xyz noautosym
O   -0.059264 0.038861 0.085257
H   0.898217 0.005073 0.011140
H   -0.387999 -0.335638 -0.736365
end

basis "ao basis" cartesian print
 H library sto-3g
 O library sto-3g
end

scf
   maxiter 501
   thresh 1.0e-10
   tol2e  1.0e-10
end

tce
   ccsd
   io ga
   2eorb
   2emet 13
   tilesize 1
   thresh 1.0e-6
   nroots 2      # specifies the number of excited state guesses
end

################################################################################
###     These variables need to be set to generate the yaml data for the     ###
###                Microsoft Quantum Development Kit                         ###
################################################################################
### qorb - specifies the number of orbitals used to perform CI calculation   ###
### qela - specifies the number of up electrons in the CI calculation        ###
### qelb - specifies the number of down electons in the CI calculation       ###
################################################################################

set tce:print_integrals T
set tce:qorb 4      
set tce:qela 2
set tce:qelb 2

task tce energy ignore
# machine_type: qsharp :machine_type
# queue_name: qsharp :queue_name
# label:microsoft-82.nw MQDK Job #82 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 718332 ########################