#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 688079 ########################
#
# queue_nwchem_JobId: 6203fec9f63714e953ce38f4
# queue_nwchem_restart_count: 0
#
title "FeN4" 

echo

start FeN4

memory 1900 mb

charge 0


geometry units angstroms print xyz noautosym
Fe   4.196692  8.212473  -0.225498
N    2.540649  9.087097  -0.149885
N    5.852775  7.335836  -0.155844
N    5.051313  9.872999  -0.308997
N    3.330527  6.553812  -0.315197
H    3.807349  5.673748  -0.125454
H    2.446169  6.417549  -0.801749
H    6.727074  7.825168  0.028372
H    6.011535  6.446312  -0.627211
H    6.036424  9.997944  -0.533729
H    4.645283  10.702817  0.121210
H    1.674989  8.599993  0.074569
H    2.377593  9.992806  -0.588113
end

basis "ao basis" cartesian print
 * cc-pvtz
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-988.nw FeN4#988 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 688079 ########################