H = 1, # Zeff=1 for BFD ECP
# C2v symmetry structure
folded_elem = ['O','H'],
folded_pos = [[0.000000, 0.000000, 0.000000],
[0.000000, 0.757160, 0.586260]],
)
rhf = generate_gamess(
identifier = 'rhf',
path = 'pp_cisd',
job = gms_job,
system = h2o,
pseudos = ['O.BFD_V5Z.gms','H.BFD_V5Z_ANO.gms'],
scftyp = 'rohf',
runtyp = 'energy',
exetyp = 'run',
ispher = 1,
maxit = 200,
memory = 150000000,
dirscf = True,
guess = 'huckel',
symmetry = 'Cnv 2',
prtmo = True,
)
cisd = generate_gamess(
identifier = 'cisd',
path = 'pp_cisd',
job = gms_job,
system = h2o,
pseudos = ['O.BFD_V5Z.gms','H.BFD_V5Z_ANO.gms'],
folded_elem = ['O','H'],
folded_pos = [[0.000000, 0.000000, 0.000000],
[0.000000, 0.757160, 0.586260]],
)
sims = []
rhf = generate_gamess(
identifier = 'rhf',
path = 'pp_casscf',
job = gms_job,
system = h2o,
pseudos = ['O.BFD_V5Z.gms','H.BFD_V5Z_ANO.gms'],
scftyp = 'rohf',
runtyp = 'energy',
exetyp = 'run',
ispher = 1,
maxit = 200,
memory = 150000000,
dirscf = True,
guess = 'huckel',
symmetry = 'Cnv 2',
prtmo = True,
)
sims.append(rhf)
cas = generate_gamess(
identifier = 'cas',
path = 'pp_casscf',
job = gms_job,
system = h2o,
net_spin=0, # multiplicity=1, nup-ndown=0
O=6, # Zeff=6 for BFD ECP
H=1, # Zeff=1 for BFD ECP
# C2v symmetry structure
folded_elem=['O', 'H'],
folded_pos=[[0.000000, 0.000000, 0.000000], [0.000000, 0.757160,
0.586260]],
)
sims = []
rhf = generate_gamess(
identifier='rhf',
path='pp_hf',
job=gms_job,
system=h2o,
pseudos=['O.BFD_V5Z.gms', 'H.BFD_V5Z_ANO.gms'],
scftyp='rohf',
runtyp='energy',
exetyp='run',
ispher=1,
maxit=200,
memory=150000000,
dirscf=True,
guess='huckel',
symmetry='Cnv 2',
)
sims.append(rhf)
run_project(sims)
net_charge = 0,
net_spin = 0
)
rhf_inputs = obj(
identifier = myid + 'rhf',
scftyp = 'rhf',
gbasis = basis,
ispher = 1,
runtyp = 'energy',
coord = 'unique',
system = system,
dirscf = True, # use ram for speed
job = gms_job,
)
rhf = generate_gamess(
path = myid+'/rhf',
**rhf_inputs
)
rhf_runs.append(rhf)
# end for j
# end for i
# ======= main ======
if __name__=='__main__':
from nexus import ProjectManager
pm = ProjectManager()
pm.add_simulations(rhf_runs)
pm.run_project()
data = []
for rhf in rhf_runs:
ga = rhf.load_analyzer_image()
units='A')
system = generate_physical_system(structure=struct,
net_charge=0,
net_spin=0)
rhf_inputs = obj(
identifier=myid + 'rhf',
scftyp='rhf',
gbasis=basis,
ispher=1,
runtyp='energy',
coord='unique',
system=system,
dirscf=True, # use ram for speed
job=gms_job,
)
rhf = generate_gamess(path=myid + '/rhf', **rhf_inputs)
rhf_runs.append(rhf)
# end for j
# end for i
# ======= main ======
if __name__ == '__main__':
from nexus import ProjectManager
pm = ProjectManager()
pm.add_simulations(rhf_runs)
pm.run_project()
data = []
for rhf in rhf_runs:
ga = rhf.load_analyzer_image()
hline = rhf.input.data.text.split("\n")[2]
