#chemdb_queue_nwchem - version 2.0 - arrows_api url= http://localhost:8080/api/

#########################  START NWCHEM INPUT DECK - NWJOB 1242 ########################
#
# queue_nwchem_JobId: 69ea2098e7fcb81ff6af6776
# queue_nwchem_restart_count: 0
# =====================================================================
# NWChem Input Deck - Test Single-Point Energy Calculation
# Generated for: Open Arrows Expert Molecular And Reaction Editor
# =====================================================================
# System:     Water (H2O)
# Method:     DFT / B3LYP
# Basis:      6-31G*
# Purpose:    Quick benchmark / pipeline verification
# Runtime:    {{config['SECRET_KEY']}} 10 seconds on a single core
# =====================================================================

title "TEST3"

echo
start h2o_test

memory total 1000 mb

# --- Geometry (experimental equilibrium structure) ---
geometry units angstroms noautosym
  O    0.000000    0.000000    0.117790
  H    0.000000    0.755453   -0.471161
  H    0.000000   -0.755453   -0.471161
end

# --- Basis set ---
basis spherical
  * library 6-31G*
end

# --- DFT block ---
dft
  xc b3lyp
  mult 1
  maxiter 1000
  convergence energy 1.0e-7
end

# --- Task ---
task dft energy# queue_name: nwchem :queue_name
# label:nwchem-7.nw Test :label#########################  END   NWCHEM INPUT DECK - NWJOB 1242 ########################