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