from pyscf import lib from automr import guess lib.num_threads(4) xyz = 'Cr 0.0 0.0 0.0; Cr 0.0 0.0 2.00' #sys.argv[1] #fch = 'n2.fchk' #sys.argv[2] bas = 'def2-svp' mf = guess.from_frag(xyz, bas, [[0], [1]], [0, 0], [6, -6], cycle=100) guess.check_stab(mf) #mf2 = util.SUHF(mf) #mf2.cut_no = False #mf2.verbose = 4 #mf2.diis_on = True #mf2.diis_start_cyc = 5 #mf2.level_shift = 0.5 #mf2.max_cycle = 50 #mf2.kernel() # E = -2086.32909103
from pyscf import scf,dft, gto, lib
from automr import guess, autocas
lib.num_threads(8)
#mf=guess.from_fch_simp("v2.fchk", xc='pbe0')
#mf2.verbose=9
#mf2.stability()
mol = gto.Mole(atom='''V 0.0 0.0 0.0; V 0.0 0.0 1.77''', basis='def2-tzvp', spin=2)
mol.verbose = 4
mol.build()
mf = scf.UHF(mol)
mf.kernel()
mf = guess.check_stab(mf, newton=True)
mf2 = autocas.cas(mf, (8, (5,3)) )
mf4 = autocas.nevpt2(mf2)
mol2 = gto.Mole(atom='''V 0.0 0.0 0.0''', basis='def2-tzvp', spin=3)
mol2.verbose = 4
mol2.build()
mfb = scf.UHF(mol2)
mfb.kernel()
mfb = guess.check_stab(mfb, newton=True)
mfb2 = autocas.cas(mfb)
mfb4 = autocas.nevpt2(mfb2)
mol3 = gto.Mole(atom='''V 0.0 0.0 0.0''', basis='def2-tzvp', spin=1)
mol3.verbose = 4
mol3.build()
mfc = scf.UHF(mol3)
mfc.kernel()
from pyscf import lib #from pyphf import util, guess from automr import guess, autocas, cidump lib.num_threads(4) xyz = 'N 0.0 0.0 0.0; N 0.0 0.0 1.9' #sys.argv[1] #fch = 'n2.fchk' #sys.argv[2] bas = 'cc-pvdz' mf = guess.from_frag(xyz, bas, [[0], [1]], [0, 0], [3, -3], cycle=50) mf = guess.check_stab(mf) #mf2 = autocas.cas(mf) # UNO -> CASSCF, no localization in this case. mf2 = autocas.cas(mf, lmo='pm', gvb=True) # UNO -> PM LMO -> assoc. rot. -> GVB -> CASSCF, no localization in this case.
from pyscf import gto, dft
from automr import guess
#mf=guess.from_fch_simp("v2.fchk", xc='pbe0')
#mf2.verbose=9
#mf2.stability()
mol = gto.Mole(atom='''Cr 0.0 0.0 0.0; Cr 0.0 0.0 1.6''', basis='def2-tzvp', verbose=5).build()
mf = dft.RKS(mol)
mf.xc = 'pbe0'
mf.kernel()
mf2 = guess.check_stab(mf, newton=True, res=True)