Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
#chemdb_queue_nwchem - version 1.0 ######################### START NWCHEM INPUT DECK - NWJOB 796391 ######################## # # queue_nwchem_JobId: 62e2fb418b0836703d17f507 # queue_nwchem_restart_count: 0 # echo start test title "test" charge 0 geometry units angstroms print xyz autosym C 1.74339 1.02308 0.00106 C 2.05042 -0.35295 0.00033 C 1.03834 -1.32334 -0.00033 C -0.27094 -0.89452 0.00066 C -0.55829 0.47948 0.00038 C 0.41679 1.45702 0.00097 C -2.02911 0.60511 -0.00086 O -2.68062 1.63088 0.00036 C -2.53323 -0.82035 -0.00221 C -3.84203 -1.08190 -0.00163 C -4.35059 -2.50502 0.00035 O -3.70588 -3.53455 0.00103 C -5.82174 -2.37387 0.00283 C -6.80031 -3.34857 0.00412 C -8.12645 -2.91043 0.00494 C -8.42286 -1.53213 0.00422 C -7.41255 -0.56183 0.00298 C -6.10551 -0.99788 0.00326 N -4.93946 -0.24839 -0.00167 Br -10.23392 -0.97917 0.00417 N -1.43352 -1.64966 -0.00325 H 2.55112 1.75241 0.00121 H 3.09288 -0.66660 -0.00020 H 1.28590 -2.37931 -0.00183 H 0.15915 2.51008 0.00095 H -6.54575 -4.40270 0.00401 H -8.93065 -3.64338 0.00566 H -7.64723 0.49688 0.00157 H -4.84257 0.75930 0.00542 H -1.52206 -2.65715 0.00373 end basis * library 6-31G* end dft xc b3lyp mult 1 DISP vdw 3 end task dft optimize # machine_type: qsharp :machine_type # queue_name: qsharp :queue_name # label:microsoft-591.nw MQDK Job #591 :label ######################### END NWCHEM INPUT DECK - NWJOB 796391 ########################