Source code for gaussian_n

#
#@BEGIN LICENSE
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#

# Gn theory.

import re
import os
import math
import warnings
import psi4
import p4const
import p4util
from driver import *
#from extend_Molecule import *
from molutil import *
from p4regex import *
# never import aliases into this file

[docs]def run_gaussian_2(name, **kwargs): # throw an exception for open-shells if (psi4.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'], ['SCF','SCF_TYPE']) # override default scf_type psi4.set_local_option('SCF','SCF_TYPE','OUT_OF_CORE') # optimize geometry at scf level psi4.clean() psi4.set_global_option('BASIS',"6-31G(D)") optimize('scf') psi4.clean() # scf frequencies for zpe frequency('scf') # thermodynamic properties du = psi4.get_variable('INTERNAL ENERGY CORRECTION') dh = psi4.get_variable('ENTHALPY CORRECTION') dg = psi4.get_variable('GIBBS FREE ENERGY CORRECTION') ref = psi4.wavefunction() 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 psi4.clean() # optimize geometry at mp2 (no frozen core) level # note: freeze_core isn't an option in MP2 psi4.set_global_option('FREEZE_CORE',"FALSE") optimize('conv-mp2') psi4.clean() # qcisd(t) psi4.set_local_option('FNOCC','COMPUTE_MP4_TRIPLES',"TRUE") psi4.set_global_option('FREEZE_CORE',"TRUE") psi4.set_global_option('BASIS',"6-311G(D_P)") run_fnocc('qcisd(t)',**kwargs) # HLC: high-level correction based on number of valence electrons ref = psi4.wavefunction() 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 = psi4.get_variable("QCISD(T) TOTAL ENERGY") emp4_6311gd = psi4.get_variable("MP4 TOTAL ENERGY") emp2_6311gd = psi4.get_variable("MP2 TOTAL ENERGY") psi4.clean() # correction for diffuse functions psi4.set_global_option('BASIS',"6-311+G(D_P)") energy('mp4') emp4_6311pg_dp = psi4.get_variable("MP4 TOTAL ENERGY") emp2_6311pg_dp = psi4.get_variable("MP2 TOTAL ENERGY") psi4.clean() # correction for polarization functions psi4.set_global_option('BASIS',"6-311G(2DF_P)") energy('mp4') emp4_6311g2dfp = psi4.get_variable("MP4 TOTAL ENERGY") emp2_6311g2dfp = psi4.get_variable("MP2 TOTAL ENERGY") psi4.clean() # big basis mp2 psi4.set_global_option('BASIS',"6-311+G(3DF_2P)") run_fnocc('_mp2',**kwargs) emp2_big = psi4.get_variable("MP2 TOTAL ENERGY") psi4.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 psi4.print_out('\n') psi4.print_out(' ==> G1/G2 Energy Components <==\n') psi4.print_out('\n') psi4.print_out(' QCISD(T): %20.12lf\n' % eqci) psi4.print_out(' E(Delta): %20.12lf\n' % e_delta_g2) psi4.print_out(' E(2DF): %20.12lf\n' % e_2df) psi4.print_out(' E(+): %20.12lf\n' % e_plus) psi4.print_out(' E(G1 HLC): %20.12lf\n' % hlc1) psi4.print_out(' E(G2 HLC): %20.12lf\n' % hlc) psi4.print_out(' E(ZPE): %20.12lf\n' % zpe) psi4.print_out('\n') psi4.print_out(' ==> 0 Kelvin Results <==\n') psi4.print_out('\n') eg2_0k = eg2 + zpe + hlc psi4.print_out(' G1: %20.12lf\n' % (eqci + e_plus + e_2df + hlc1 + zpe)) psi4.print_out(' G2(MP2): %20.12lf\n' % eg2_mp2_0k) psi4.print_out(' G2: %20.12lf\n' % eg2_0k) psi4.set_variable("G1 TOTAL ENERGY",eqci + e_plus + e_2df + hlc1 + zpe) psi4.set_variable("G2 TOTAL ENERGY",eg2_0k) psi4.set_variable("G2(MP2) TOTAL ENERGY",eg2_mp2_0k) psi4.print_out('\n') T = psi4.get_global_option('T') psi4.print_out(' ==> %3.0lf Kelvin Results <==\n'% T) psi4.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 psi4.print_out(' G2(MP2) energy: %20.12lf\n' % internal_energy ) psi4.print_out(' G2(MP2) enthalpy: %20.12lf\n' % enthalpy) psi4.print_out(' G2(MP2) free energy: %20.12lf\n' % gibbs) psi4.print_out('\n') psi4.set_variable("G2(MP2) INTERNAL ENERGY",internal_energy) psi4.set_variable("G2(MP2) ENTHALPY",enthalpy) psi4.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 psi4.print_out(' G2 energy: %20.12lf\n' % internal_energy ) psi4.print_out(' G2 enthalpy: %20.12lf\n' % enthalpy) psi4.print_out(' G2 free energy: %20.12lf\n' % gibbs) psi4.set_variable("CURRENT ENERGY",eg2_0k) psi4.set_variable("G2 INTERNAL ENERGY",internal_energy) psi4.set_variable("G2 ENTHALPY",enthalpy) psi4.set_variable("G2 FREE ENERGY",gibbs) psi4.clean() optstash.restore() # return 0K g2 results return eg2_0k # aliases for g2
procedures['energy']['gaussian-2'] = run_gaussian_2 procedures['energy']['g2'] = run_gaussian_2