def run_gaussian_2(name, **kwargs):
# throw an exception for open-shells
if (core.get_option('SCF','REFERENCE') != 'RHF' ):
raise ValidationError("""g2 computations require "reference rhf".""")
# stash user options:
optstash = p4util.OptionsState(
['FNOCC','COMPUTE_TRIPLES'],
['FNOCC','COMPUTE_MP4_TRIPLES'],
['FREEZE_CORE'],
['MP2_TYPE'],
['SCF','SCF_TYPE'])
# override default scf_type
core.set_local_option('SCF','SCF_TYPE','PK')
# optimize geometry at scf level
core.clean()
core.set_global_option('BASIS',"6-31G(D)")
driver.optimize('scf')
core.clean()
# scf frequencies for zpe
# NOTE This line should not be needed, but without it there's a seg fault
scf_e, ref = driver.frequency('scf', return_wfn=True)
# thermodynamic properties
du = core.get_variable('INTERNAL ENERGY CORRECTION')
dh = core.get_variable('ENTHALPY CORRECTION')
dg = core.get_variable('GIBBS FREE ENERGY CORRECTION')
freqs = ref.frequencies()
nfreq = freqs.dim(0)
freqsum = 0.0
for i in range(0, nfreq):
freqsum += freqs.get(i)
zpe = freqsum / p4const.psi_hartree2wavenumbers * 0.8929 * 0.5
core.clean()
# optimize geometry at mp2 (no frozen core) level
# note: freeze_core isn't an option in MP2
core.set_global_option('FREEZE_CORE',"FALSE")
core.set_global_option('MP2_TYPE', 'CONV')
driver.optimize('mp2')
core.clean()
# qcisd(t)
core.set_local_option('FNOCC','COMPUTE_MP4_TRIPLES',"TRUE")
core.set_global_option('FREEZE_CORE',"TRUE")
core.set_global_option('BASIS',"6-311G(D_P)")
ref = driver.proc.run_fnocc('qcisd(t)', return_wfn=True, **kwargs)
# HLC: high-level correction based on number of valence electrons
nirrep = ref.nirrep()
frzcpi = ref.frzcpi()
nfzc = 0
for i in range (0,nirrep):
nfzc += frzcpi[i]
nalpha = ref.nalpha() - nfzc
nbeta = ref.nbeta() - nfzc
# hlc of gaussian-2
hlc = -0.00481 * nalpha -0.00019 * nbeta
# hlc of gaussian-1
hlc1 = -0.00614 * nalpha
eqci_6311gdp = core.get_variable("QCISD(T) TOTAL ENERGY")
emp4_6311gd = core.get_variable("MP4 TOTAL ENERGY")
emp2_6311gd = core.get_variable("MP2 TOTAL ENERGY")
core.clean()
# correction for diffuse functions
core.set_global_option('BASIS',"6-311+G(D_P)")
driver.energy('mp4')
emp4_6311pg_dp = core.get_variable("MP4 TOTAL ENERGY")
emp2_6311pg_dp = core.get_variable("MP2 TOTAL ENERGY")
core.clean()
# correction for polarization functions
core.set_global_option('BASIS',"6-311G(2DF_P)")
driver.energy('mp4')
emp4_6311g2dfp = core.get_variable("MP4 TOTAL ENERGY")
emp2_6311g2dfp = core.get_variable("MP2 TOTAL ENERGY")
core.clean()
# big basis mp2
core.set_global_option('BASIS',"6-311+G(3DF_2P)")
#run_fnocc('_mp2',**kwargs)
driver.energy('mp2')
emp2_big = core.get_variable("MP2 TOTAL ENERGY")
core.clean()
eqci = eqci_6311gdp
e_delta_g2 = emp2_big + emp2_6311gd - emp2_6311g2dfp - emp2_6311pg_dp
e_plus = emp4_6311pg_dp - emp4_6311gd
e_2df = emp4_6311g2dfp - emp4_6311gd
eg2 = eqci + e_delta_g2 + e_plus + e_2df
eg2_mp2_0k = eqci + (emp2_big - emp2_6311gd) + hlc + zpe
core.print_out('\n')
core.print_out(' ==> G1/G2 Energy Components <==\n')
core.print_out('\n')
core.print_out(' QCISD(T): %20.12lf\n' % eqci)
core.print_out(' E(Delta): %20.12lf\n' % e_delta_g2)
core.print_out(' E(2DF): %20.12lf\n' % e_2df)
core.print_out(' E(+): %20.12lf\n' % e_plus)
core.print_out(' E(G1 HLC): %20.12lf\n' % hlc1)
core.print_out(' E(G2 HLC): %20.12lf\n' % hlc)
core.print_out(' E(ZPE): %20.12lf\n' % zpe)
core.print_out('\n')
core.print_out(' ==> 0 Kelvin Results <==\n')
core.print_out('\n')
eg2_0k = eg2 + zpe + hlc
core.print_out(' G1: %20.12lf\n' % (eqci + e_plus + e_2df + hlc1 + zpe))
core.print_out(' G2(MP2): %20.12lf\n' % eg2_mp2_0k)
core.print_out(' G2: %20.12lf\n' % eg2_0k)
core.set_variable("G1 TOTAL ENERGY",eqci + e_plus + e_2df + hlc1 + zpe)
core.set_variable("G2 TOTAL ENERGY",eg2_0k)
core.set_variable("G2(MP2) TOTAL ENERGY",eg2_mp2_0k)
core.print_out('\n')
T = core.get_global_option('T')
core.print_out(' ==> %3.0lf Kelvin Results <==\n'% T)
core.print_out('\n')
internal_energy = eg2_mp2_0k + du - zpe / 0.8929
enthalpy = eg2_mp2_0k + dh - zpe / 0.8929
gibbs = eg2_mp2_0k + dg - zpe / 0.8929
core.print_out(' G2(MP2) energy: %20.12lf\n' % internal_energy )
core.print_out(' G2(MP2) enthalpy: %20.12lf\n' % enthalpy)
core.print_out(' G2(MP2) free energy: %20.12lf\n' % gibbs)
core.print_out('\n')
core.set_variable("G2(MP2) INTERNAL ENERGY",internal_energy)
core.set_variable("G2(MP2) ENTHALPY",enthalpy)
core.set_variable("G2(MP2) FREE ENERGY",gibbs)
internal_energy = eg2_0k + du - zpe / 0.8929
enthalpy = eg2_0k + dh - zpe / 0.8929
gibbs = eg2_0k + dg - zpe / 0.8929
core.print_out(' G2 energy: %20.12lf\n' % internal_energy )
core.print_out(' G2 enthalpy: %20.12lf\n' % enthalpy)
core.print_out(' G2 free energy: %20.12lf\n' % gibbs)
core.set_variable("CURRENT ENERGY",eg2_0k)
core.set_variable("G2 INTERNAL ENERGY",internal_energy)
core.set_variable("G2 ENTHALPY",enthalpy)
core.set_variable("G2 FREE ENERGY",gibbs)
core.clean()
optstash.restore()
# return 0K g2 results
return eg2_0k
def run_gaussian_2(name, **kwargs):
# throw an exception for open-shells
if (core.get_option('SCF', 'REFERENCE') != 'RHF'):
raise ValidationError("""g2 computations require "reference rhf".""")
# stash user options:
optstash = p4util.OptionsState(['FNOCC', 'COMPUTE_TRIPLES'],
['FNOCC', 'COMPUTE_MP4_TRIPLES'], ['BASIS'],
['FREEZE_CORE'], ['MP2_TYPE'], ['SCF_TYPE'])
# override default scf_type
core.set_global_option('SCF_TYPE', 'PK')
# optimize geometry at scf level
core.clean()
core.set_global_option('BASIS', "6-31G(D)")
driver.optimize('scf')
core.clean()
# scf frequencies for zpe
# NOTE This line should not be needed, but without it there's a seg fault
scf_e, ref = driver.frequency('scf', return_wfn=True)
# thermodynamic properties
du = core.variable('THERMAL ENERGY CORRECTION')
dh = core.variable('ENTHALPY CORRECTION')
dg = core.variable('GIBBS FREE ENERGY CORRECTION')
freqs = ref.frequencies()
nfreq = freqs.dim(0)
freqsum = 0.0
for i in range(0, nfreq):
freqsum += freqs.get(i)
zpe = freqsum / constants.hartree2wavenumbers * 0.8929 * 0.5
core.clean()
# optimize geometry at mp2 (no frozen core) level
# note: freeze_core isn't an option in MP2
core.set_global_option('FREEZE_CORE', "FALSE")
core.set_global_option('MP2_TYPE', 'CONV')
driver.optimize('mp2')
core.clean()
# qcisd(t)
core.set_local_option('FNOCC', 'COMPUTE_MP4_TRIPLES', "TRUE")
core.set_global_option('FREEZE_CORE', "TRUE")
core.set_global_option('BASIS', "6-311G(D_P)")
ref = driver.proc.run_fnocc('qcisd(t)', return_wfn=True, **kwargs)
# HLC: high-level correction based on number of valence electrons
nirrep = ref.nirrep()
frzcpi = ref.frzcpi()
nfzc = 0
for i in range(0, nirrep):
nfzc += frzcpi[i]
nalpha = ref.nalpha() - nfzc
nbeta = ref.nbeta() - nfzc
# hlc of gaussian-2
hlc = -0.00481 * nalpha - 0.00019 * nbeta
# hlc of gaussian-1
hlc1 = -0.00614 * nalpha
eqci_6311gdp = core.variable("QCISD(T) TOTAL ENERGY")
emp4_6311gd = core.variable("MP4 TOTAL ENERGY")
emp2_6311gd = core.variable("MP2 TOTAL ENERGY")
core.clean()
# correction for diffuse functions
core.set_global_option('BASIS', "6-311+G(D_P)")
driver.energy('mp4')
emp4_6311pg_dp = core.variable("MP4 TOTAL ENERGY")
emp2_6311pg_dp = core.variable("MP2 TOTAL ENERGY")
core.clean()
# correction for polarization functions
core.set_global_option('BASIS', "6-311G(2DF_P)")
driver.energy('mp4')
emp4_6311g2dfp = core.variable("MP4 TOTAL ENERGY")
emp2_6311g2dfp = core.variable("MP2 TOTAL ENERGY")
core.clean()
# big basis mp2
core.set_global_option('BASIS', "6-311+G(3DF_2P)")
#run_fnocc('_mp2',**kwargs)
driver.energy('mp2')
emp2_big = core.variable("MP2 TOTAL ENERGY")
core.clean()
eqci = eqci_6311gdp
e_delta_g2 = emp2_big + emp2_6311gd - emp2_6311g2dfp - emp2_6311pg_dp
e_plus = emp4_6311pg_dp - emp4_6311gd
e_2df = emp4_6311g2dfp - emp4_6311gd
eg2 = eqci + e_delta_g2 + e_plus + e_2df
eg2_mp2_0k = eqci + (emp2_big - emp2_6311gd) + hlc + zpe
core.print_out('\n')
core.print_out(' ==> G1/G2 Energy Components <==\n')
core.print_out('\n')
core.print_out(' QCISD(T): %20.12lf\n' % eqci)
core.print_out(' E(Delta): %20.12lf\n' % e_delta_g2)
core.print_out(' E(2DF): %20.12lf\n' % e_2df)
core.print_out(' E(+): %20.12lf\n' % e_plus)
core.print_out(' E(G1 HLC): %20.12lf\n' % hlc1)
core.print_out(' E(G2 HLC): %20.12lf\n' % hlc)
core.print_out(' E(ZPE): %20.12lf\n' % zpe)
core.print_out('\n')
core.print_out(' ==> 0 Kelvin Results <==\n')
core.print_out('\n')
eg2_0k = eg2 + zpe + hlc
core.print_out(' G1: %20.12lf\n' %
(eqci + e_plus + e_2df + hlc1 + zpe))
core.print_out(' G2(MP2): %20.12lf\n' % eg2_mp2_0k)
core.print_out(' G2: %20.12lf\n' % eg2_0k)
core.set_variable("G1 TOTAL ENERGY", eqci + e_plus + e_2df + hlc1 + zpe)
core.set_variable("G2 TOTAL ENERGY", eg2_0k)
core.set_variable("G2(MP2) TOTAL ENERGY", eg2_mp2_0k)
core.print_out('\n')
T = core.get_global_option('T')
core.print_out(' ==> %3.0lf Kelvin Results <==\n' % T)
core.print_out('\n')
internal_energy = eg2_mp2_0k + du - zpe / 0.8929
enthalpy = eg2_mp2_0k + dh - zpe / 0.8929
gibbs = eg2_mp2_0k + dg - zpe / 0.8929
core.print_out(' G2(MP2) energy: %20.12lf\n' % internal_energy)
core.print_out(' G2(MP2) enthalpy: %20.12lf\n' % enthalpy)
core.print_out(' G2(MP2) free energy: %20.12lf\n' % gibbs)
core.print_out('\n')
core.set_variable("G2(MP2) INTERNAL ENERGY", internal_energy)
core.set_variable("G2(MP2) ENTHALPY", enthalpy)
core.set_variable("G2(MP2) FREE ENERGY", gibbs)
internal_energy = eg2_0k + du - zpe / 0.8929
enthalpy = eg2_0k + dh - zpe / 0.8929
gibbs = eg2_0k + dg - zpe / 0.8929
core.print_out(' G2 energy: %20.12lf\n' % internal_energy)
core.print_out(' G2 enthalpy: %20.12lf\n' % enthalpy)
core.print_out(' G2 free energy: %20.12lf\n' % gibbs)
core.set_variable("CURRENT ENERGY", eg2_0k)
core.set_variable("G2 INTERNAL ENERGY", internal_energy)
core.set_variable("G2 ENTHALPY", enthalpy)
core.set_variable("G2 FREE ENERGY", gibbs)
core.clean()
optstash.restore()
# return 0K g2 results
return eg2_0k