1#! /usr/bin/env python3 2 3from nexus import settings,job,run_project,obj 4from nexus import generate_physical_system 5from nexus import generate_gamess 6 7settings( 8 pseudo_dir = './pseudopotentials', 9 results = '', 10 status_only = 0, 11 generate_only = 0, 12 sleep = 3, 13 machine = 'ws16', 14 ericfmt = '/your/path/to/ericfmt.dat' 15 ) 16 17gms_job = job(cores=16,app='gamess.x') 18 19h2o = generate_physical_system( 20 # full atomic/electronic structure 21 elem = ['O','H','H'], 22 pos = [[0.000000, 0.000000, 0.000000], 23 [0.000000,-0.757160, 0.586260], 24 [0.000000, 0.757160, 0.586260]], 25 units = 'A', # Angstroms 26 net_spin = 0, # multiplicity=1, nup-ndown=0 27 O = 6, # Zeff=6 for BFD ECP 28 H = 1, # Zeff=1 for BFD ECP 29 # C2v symmetry structure 30 folded_elem = ['O','H'], 31 folded_pos = [[0.000000, 0.000000, 0.000000], 32 [0.000000, 0.757160, 0.586260]], 33 ) 34 35rhf = generate_gamess( 36 identifier = 'rhf', 37 path = 'pp_cisd', 38 job = gms_job, 39 system = h2o, 40 pseudos = ['O.BFD_V5Z.gms','H.BFD_V5Z_ANO.gms'], 41 scftyp = 'rohf', 42 runtyp = 'energy', 43 exetyp = 'run', 44 ispher = 1, 45 maxit = 200, 46 memory = 150000000, 47 dirscf = True, 48 guess = 'huckel', 49 symmetry = 'Cnv 2', 50 prtmo = True, 51 ) 52 53cisd = generate_gamess( 54 identifier = 'cisd', 55 path = 'pp_cisd', 56 job = gms_job, 57 system = h2o, 58 pseudos = ['O.BFD_V5Z.gms','H.BFD_V5Z_ANO.gms'], 59 scftyp = 'none', 60 cityp = 'guga', 61 runtyp = 'energy', 62 exetyp = 'run', 63 ispher = 1, 64 maxit = 200, 65 memory = 150000000, 66 dirscf = True, 67 symmetry = 'Cnv 2', 68 cidrt = obj( 69 group = 'C2v', 70 nfzc = 0, 71 ndoc = 4, 72 nalp = 0, 73 nval = 60, 74 nprt = 2, 75 istsym = 1, 76 iexcit = 2, 77 mxnint = 500000, 78 ), 79 gugdia = obj( 80 prttol = 0.001, 81 cvgtol = 1.0e-5, 82 itermx = 1000, 83 ), 84 dependencies = (rhf,'orbitals') 85 ) 86 87run_project() 88