NWCHEM

NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.

Graphical Interfaces

ECCE

Jmol

Input Examples

Constrained optimize

 memory total 900 mb

 Title "pyr_TSA1_cpu4aP1"

 start pyr_TSA1_cpu4aP1
 permanent_dir /home/abraga/TESTES/N4N4/NEW
 scratch_dir /scratch/abraga
 echo

 charge -1

 geometry units angstrom NOAUTOZ
  C	 6.096249	 -2.607142	 1.458912
  C	 5.284575	 -1.477757	 1.293028
  C	 4.598791	 -1.219214	 0.090980
  C	 4.784018	 -2.149212	 -0.949763
  C	 5.592446	 -3.281580	 -0.801490
  C	 6.252219	 -3.519870	 0.410281
  B	 3.602947	 0.064985	 -0.067686
  O	 3.979564	 1.103880	 0.881252
  O	 2.152073	 -0.427064	 0.287167
  Pd	 -0.140261	 0.603060	 0.086596
  Br	 1.183914	 3.135933	 -0.527171
  C	 -2.047056	 -0.038380	 0.050047
  P	 -0.563495	 1.874796	 2.003614
  P	 0.452183	 -0.717492	 -1.747006
  O	 3.517610	 0.490131	 -1.471444
  H	 -1.336261	 1.349803	 3.074353
  H	 -1.227032	 3.107247	 1.847749
  H	 0.562609	 2.303485	 2.731441
  H	 0.567424	 -2.098851	 -1.499932
  H	 1.736287	 -0.373485	 -2.226611
  H	 -0.340100	 -0.775441	 -2.926373
  H	 3.365209	 1.850927	 0.791935
  H	 3.167148	 1.395402	 -1.504555
  H	 2.165897	 -0.827335	 1.169068
  H	 5.186156	 -0.762154	 2.107313
  H	 4.289999	 -1.967600	 -1.902681
  H	 5.714090	 -3.977779	 -1.631521
  H	 6.883420	 -4.399320	 0.531969
  H	 6.613706	 -2.772444	 2.404133
  C	 -2.937895	 0.493618	 -0.908111
  C	 -4.263612	 0.065947	 -0.930609
  C	 -4.663156	 -0.886505	 0.009249
  C	 -3.734924	 -1.365510	 0.928839
  H	 -2.590781	 1.235915	 -1.620700
  H	 -4.966573	 0.462797	 -1.657653
  H	 -4.015634	 -2.104888	 1.675809
  N	 -2.460176	 -0.943447	 0.943601
  Br	 -6.481379	 -1.532772	 0.042970
 symmetry C1
 end

 basis "ao basis" cartesian print
 H library "6-31+G*" 
 O library "6-31+G*"
 C library "6-31+G*"
 N library "6-31+G*"
 B library "6-31+G*"
 P library "6-31+G*" 
 Br library "LANL2DZ ECP"
 Br P
  0.0376 1.00
 Br D
  0.428 1.00
 Pd library "LANL2DZ ECP"
 end

 ecp
 Br library "LANL2DZ ECP"
 Pd library "LANL2DZ ECP"
 end

 ecce_print ecce_pyr_TSA1_cpu2aP1.out

 driver
 MAXITER 100
 EPREC 1E-8
 PRINT hvecs
 end

 dft
   XC b3lyp
   mult 1
   mulliken
   decomp
   ITERATIONS 200
 end

 constraints
   fix atom 7:24
   fix atom 30:38 
 end

 task dft optimize

Important notes

- The total memory per node must be restricted to the amounts of physical memory on a node. Hence, in Infi, we have to use not more than 2Gb per job.

FAQ

Official FAQ's webpage

Links

NWChem Website

NWChem from Wikipedia