def E_mp2():
# 3 E_(MP2) = MP2(fc)/6-31G(d)//B3LYP/6-31G(2df,p)
global Multiplicity
global Emp2
say("MP2(fc).")
send_nwchem_cmd("unset basis:*")
send_nwchem_cmd("basis noprint ; * library 6-31G* ; end")
scfcmd = build_SCF_cmd()
send_nwchem_cmd(scfcmd)
send_nwchem_cmd("unset mp2:*")
send_nwchem_cmd("mp2 ; freeze atomic ; end")
if Multiplicity > 1:
send_nwchem_cmd("unset tce:*")
send_nwchem_cmd("tce ; scf ; mp2 ; freeze atomic ; end")
en = nwchem.task_energy("tce")
else:
en = nwchem.task_energy("mp2")
debug("MP2 frozen: en=%.6f\n" % en)
Emp2 = en
return False
def E_mp2_g3lxp():
global Emp2g3lxp
# 5 E_(HF/G3LXP) = MP2fc/G3LargeXP
send_nwchem_cmd("unset basis:*")
send_nwchem_cmd(
"""
basis spherical
* library g3mp2largexp
end"""
)
send_nwchem_cmd("unset mp2:*")
send_nwchem_cmd("mp2 ; freeze atomic ; end")
if Multiplicity > 1 or is_atom():
send_nwchem_cmd("unset tce:*")
send_nwchem_cmd("tce ; mp2 ; freeze atomic ; end")
en = nwchem.task_energy("tce")
else:
en = nwchem.task_energy("mp2")
debug("MP(2,fc)/g3mp2large: en=%.6f\n" % en)
Emp2g3lxp = en
return False
def MP2_frozen():
# MP2(fc)/6-31G* single point energy
global Emp2frozen
say('MP2(frozen).')
scfcmd = build_SCF_cmd()
send_nwchem_cmd(scfcmd)
send_nwchem_cmd("unset mp2:*")
send_nwchem_cmd("mp2 ; freeze atomic ; end")
if Multiplicity > 1:
send_nwchem_cmd("unset tce:*")
send_nwchem_cmd("tce ; scf ; mp2 ; freeze atomic ; end")
en = nwchem.task_energy("tce")
else:
en = nwchem.task_energy("mp2")
debug('MP2 frozen: en=%.6f\n' % en)
Emp2frozen = en
return False
def MP2_g3mp2large():
'''get MP2(fc)/G3MP2large single point energy
'''
global Eg3mp2large
say('GMP2large.')
send_nwchem_cmd('''
basis spherical
* library g3mp2large
end''')
send_nwchem_cmd("unset mp2:*")
send_nwchem_cmd("mp2; freeze atomic; end")
if Multiplicity > 1 or is_atom():
send_nwchem_cmd("unset tce:*")
send_nwchem_cmd("tce ; mp2 ; freeze atomic ; end")
en = nwchem.task_energy("tce")
else:
en = nwchem.task_energy("mp2")
debug(' g3mp2large: en=%.6f\n' % en)
Eg3mp2large = en
return False
def MP2_optimize():
'''Optimize geometry at MP2(full)/6-31G(d)
'''
global Emp2full
global Emp2frozen
say('MP2 optimize.')
if Multiplicity > 1:
send_nwchem_cmd("tce ; scf ; mp2 ; end")
if is_atom():
en = nwchem.task_energy("tce")
else:
en, grad = nwchem.task_optimize("tce")
else:
if is_atom():
en = nwchem.task_energy("mp2")
else:
en, grad = nwchem.task_optimize("mp2")
debug('optimize: MP(2,full)/6-31G*= %.6f\n' % en)
Emp2full = en
return False
def prepare_scf_vectors(self):
"""Set up converged scf vectors before first correlated steps so they
can be used to initialize later calculations.
"""
self.basis_prepare(self.correlated_basis[0][0],
output=self.correlated_basis[0][0],
coordinates=self.correlated_basis[0][1])
self.send_nwchem_cmd(self.build_SCF_cmd())
nwchem.task_energy("scf")
def E_hf_augccpvnz(basisset=""):
basis_cmd = "basis spherical ; * library %s ; end" % basisset
send_nwchem_cmd("unset basis:*")
send_nwchem_cmd(basis_cmd)
en = nwchem.task_energy("scf")
return en
def E_ccsdt(self):
"""# 4 E_(ccsd(t)) = CCSD(fc,T)/6-31G(d)
Get CCSDT(fc)/6-31G(d) energy
"""
self.say("CCSD(T).")
if self.multiplicity != "singlet" or self.is_atom():
self.send_nwchem_cmd("unset tce:*")
self.send_nwchem_cmd("tce ; ccsd(t) ; freeze atomic ; end")
en = nwchem.task_energy("tce")
else:
self.send_nwchem_cmd("ccsd ; freeze atomic ; end")
en = nwchem.task_energy("ccsd(t)")
self.debug('CCSD(T): en=%.6f\n' % en)
self.Eccsdt = en
def E_mp2_g3lxp(self):
"""# 5 E_(HF/G3LXP) = MP2fc/G3LargeXP
"""
self.basis_prepare(self.correlated_basis[1][0],
input=self.correlated_basis[1][0],
coordinates=self.correlated_basis[1][1])
self.send_nwchem_cmd("unset mp2:*")
self.send_nwchem_cmd("mp2 ; freeze atomic ; end")
if self.multiplicity != "singlet" or self.is_atom():
self.send_nwchem_cmd("unset tce:*")
self.send_nwchem_cmd("tce ; mp2 ; freeze atomic ; end")
en = nwchem.task_energy("tce")
else:
en = nwchem.task_energy("mp2")
self.debug('MP(2,fc)/g3mp2large: en=%.6f\n' % en)
self.Emp2g3lxp = en
def E_hf_g3lxp(self):
"""# 5 E_(HF/G3LXP) = HF/G3LargeXP
"""
self.basis_prepare(self.correlated_basis[1][0],
input=self.correlated_basis[0][0],
output=self.correlated_basis[1][0],
coordinates=self.correlated_basis[1][1])
en = nwchem.task_energy("scf")
self.Ehfg3lxp = en
self.debug("HF/G3LargeXP SCF:energy = %f Ha" % (en))
def CCSDT_frozen():
'''get CCSDT(fc)/6-31G(d) energy
'''
global Ecc
say("CCSD(T).")
# NWChem6.5 direct CCSD(T) at 6-31G* fails on H2
if Multiplicity > 1 or is_atom() or is_H2():
send_nwchem_cmd("unset tce:*")
send_nwchem_cmd("tce ; ccsd(t) ; freeze atomic ; end")
en = nwchem.task_energy("tce")
else:
send_nwchem_cmd("ccsd ; freeze atomic ; end")
en = nwchem.task_energy("ccsd(t)")
debug(' CCSD(T): en=%.6f\n' % en)
Ecc = en
return False
def E_ccsdt():
"""get CCSDT(fc)/6-31G(d) energy
"""
global Multiplicity
global Eccsdt
say("CCSD(T).")
if Multiplicity > 1 or is_atom() or is_H2():
send_nwchem_cmd("unset tce:*")
send_nwchem_cmd("tce ; ccsd(t) ; freeze atomic ; end")
en = nwchem.task_energy("tce")
else:
send_nwchem_cmd("ccsd ; freeze atomic ; end")
en = nwchem.task_energy("ccsd(t)")
debug("CCSD(T): en=%.6f\n" % en)
Eccsdt = en
return False
def E_mp2(self):
"""Calculate the MP2 energy at the B3LYP-optimized geometry.
# 3 E_(MP2) = MP2(fc)/6-31G(d)//B3LYP/6-31G(2df,p)
:return: failure code (True for failure, False for success)
:rtype : bool
"""
self.say('MP2(fc).')
self.basis_prepare(self.correlated_basis[0][0],
input=self.correlated_basis[0][0],
coordinates=self.correlated_basis[0][1])
scfcmd = self.build_SCF_cmd()
self.send_nwchem_cmd(scfcmd)
self.send_nwchem_cmd("unset mp2:*")
self.send_nwchem_cmd("mp2 ; freeze atomic ; end")
try:
if self.multiplicity != "singlet":
self.send_nwchem_cmd("unset tce:*")
self.send_nwchem_cmd("tce ; scf ; mp2 ; freeze atomic ; end")
en = nwchem.task_energy("tce")
else:
en = nwchem.task_energy("mp2")
self.debug('MP2 frozen: en=%.6f\n' % en)
except:
self.report("FAILED: MP2(fc)/6-31G(2df,p) energy")
return True
else:
self.Emp2 = en
return False
def QCISDT_frozen():
# QCISDT(frozen core)/6-31G(d) single point energy
global Ecc
say("QCISD(T).")
nwchem.input_parse("tce ; qcisd(t) ; freeze atomic ; end")
en = nwchem.task_energy("tce")
Ecc = en
return False
def E_hf1(self):
"""Use g4mp2-aug-cc-pvtz basis set to get first HF energy.
"""
self.say("HF1.")
self.basis_prepare(self.cbs_basis[0][0],
input=self.correlated_basis[0][0],
output=self.cbs_basis[0][0],
coordinates=self.cbs_basis[0][1])
en = nwchem.task_energy("scf")
self.Ehf1 = en
self.debug("HF/%s: energy = %f Ha" % (self.cbs_basis[0][0], en))
def optimize(self):
"""# 1 optimize B3LYP/6-31G(2df,p)
"""
self.say('optimize.')
self.send_nwchem_cmd("basis noprint ; * library 6-31G(2df,p) ; end")
#self.send_nwchem_cmd("basis spherical noprint ; * library 6-31G(2df,p) ; end")
scfcmd = self.build_SCF_cmd()
self.send_nwchem_cmd(scfcmd)
# canonical B3LYP spec
# GAMESS-US b3lyp uses VWN_5
# Gaussian uses VWN_3
# NWChem uses something entirely different
b3lyp_GAMESS = 'xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_5 0.19 lyp 0.81'
b3lyp_Gaussian = 'xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_3 0.19 lyp 0.81'
b3lyp_NWChem = 'xc b3lyp'
blips = b3lyp_Gaussian
memory_cache_words = self.integral_memory_cache / 8
disk_cache_words = self.integral_disk_cache / 8
mem = "semidirect memsize {0} filesize {1}".format(memory_cache_words,
disk_cache_words)
if self.multiplicity != "singlet":
self.send_nwchem_cmd('dft ; odft ; mult %d ; %s ; %s ; end' % (self.multiplicity_numeric, blips, mem))
else:
self.send_nwchem_cmd('dft ; %s ; %s ; end' % (blips, mem))
# fetch and copy atom names list (tags) which enumerates atoms.
# only available _after_ SCF statement
self.initialize_atoms_list()
self.send_nwchem_cmd("driver; maxiter 999; xyz {0}; end".format(self.geohash))
self.send_nwchem_cmd("scf; maxiter 999; end")
# optimize the geometry, ignore energy and gradient results
if self.is_atom():
en = nwchem.task_energy("dft")
else:
self.debug("task_optimize(dft)")
en, grad = nwchem.task_optimize("dft")
self.Eb3lyp = en
def E_hf_g3lxp ():
global Ehfg3lxp
# energy @ HF/G3LargeXP
send_nwchem_cmd("unset basis:*")
send_nwchem_cmd('''
basis spherical
* library g3mp2largexp
end''')
en = nwchem.task_energy("scf")
Ehfg3lxp = en
debug("HF/G3LargeXP energy= %f Ha" % (en))
return False
def optimize():
# 1 optimize B3LYP/6-31G(2df,p)
global Eb3lyp
global Multiplicity
say("optimize.")
limits_high()
send_nwchem_cmd("basis noprint ; * library 6-31G(2df,p) ; end")
# canonical B3LYP spec
# GAMESS-US b3lyp uses VWN_5
# Gaussian uses VWN_3
# NWChem uses something entirely different
b3lyp_GAMESS = "xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_5 0.19 lyp 0.81"
b3lyp_Gaussian = "xc HFexch 0.2 slater 0.8 becke88 nonlocal 0.72 vwn_3 0.19 lyp 0.81"
b3lyp_NWChem = "xc b3lyp"
# blips = b3lyp_GAMESS
# blips = b3lyp_NWChem
blips = b3lyp_Gaussian
if Multiplicity > 1:
send_nwchem_cmd("dft ; odft ; mult %d ; %s ; end" % (Multiplicity, blips))
else:
send_nwchem_cmd("dft ; %s ; end" % blips)
# fetch and copy atom names list (tags) which enumerates atoms.
# only available _after_ SCF statement
set_atoms_list()
if is_atom():
en = nwchem.task_energy("dft")
else:
en, grad = nwchem.task_optimize("dft")
Eb3lyp = en
debug("B3LYP/6-31G(2df,p) energy = %f Ha" % (en))
return False
def E_hf2(self):
"""Use g4mp2-aug-cc-pvqz to get second
HF energy.
:return: failure code (True for failure, False for success)
:rtype : bool
"""
self.say("HF2.")
self.basis_prepare(self.cbs_basis[1][0],
input=self.cbs_basis[0][0],
output=self.cbs_basis[1][0],
coordinates=self.cbs_basis[1][1])
en = nwchem.task_energy("scf")
self.Ehf2 = en
self.debug("HF/%s: energy = %f Ha" % (self.cbs_basis[0][0], en))
def HF_optimize():
'''
HF/6-31G(d) optimization
'''
say('optimize.')
limits_high()
send_nwchem_cmd("basis noprint ; * library 6-31G* ; end")
scfcmd = build_SCF_cmd()
send_nwchem_cmd(scfcmd)
# fetch and copy atom names list (tags) which enumerates atoms.
# only available _after_ SCF statement
set_atoms_list()
# optimize the geometry, ignore energy and gradient results
if is_atom():
en = nwchem.task_energy("scf")
else:
en, grad = nwchem.task_optimize("scf")
debug("HF/6-31G(d) SCF:energy = %.7f Ha" % (en))
return False
