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Adding examples of TCE polarizability calculations with CCSD and CCSDT

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This commit is contained in:
Jeff Hammond 2007-10-11 19:10:04 +00:00
parent 4c42870a26
commit 587e59b085
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62
examples/tcepolar/ccsd_polar_big.nw Normal file
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echo
#
# This job runs in under an hour on 32 processors (MPP2).
#
start ccsd_polar_big
#
# Experimental geometry. See J. Chem. Phys. 127, 144105 (2007) for details.
#
geometry units angstrom
symmetry d2h
C 0.000 1.390 0.000
H 0.000 2.470 0.000
C 1.204 0.695 0.000
H 2.139 1.235 0.000
C 0.000 -1.390 0.000
H 0.000 -2.470 0.000
C -1.204 -0.695 0.000
H -2.139 -1.235 0.000
C 1.204 -0.695 0.000
H 2.139 -1.235 0.000
C -1.204 0.695 0.000
H -2.139 1.235 0.000
end
basis spherical
* library "Sadlej pVTZ"
end
scf
singlet
rhf
thresh 1.0e-10
end
tce
scf
ccsd
thresh 1.0e-8
io ga
2eorb
tilesize 15
end
set tce:lineresp T
set tce:respaxis T T T
set tce:afreq 0.0
task tce energy
#
# This is what you should get...
#
# CCSD Linear Response static polarizability / au
# X Y Z
# -----------------------------------------------
# X 80.4975139 0.0000000 0.0000000
# Y 0.0000000 80.5049719 0.0000000
# Z 0.0000000 0.0000000 44.6021469
# -----------------------------------------------

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examples/tcepolar/ccsd_polar_small.nw Normal file
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echo
start ccsd_polar_small
#
# R = 2.068 bohr
#
geometry units au
symmetry d2h
N 0 0 -1.034
N 0 0 1.034
end
basis spherical
* library aug-cc-pVDZ
end
scf
singlet
rhf
thresh 1e-8
end
tce
scf
ccsd
io ga
2eorb
end
#
# This turns on linear response
#
set tce:lineresp T
#
# Calculate T(1) w.r.t. X and Z only
#
set tce:respaxis T F T
#
# Dynamic polarizability frequencies in atomic units
#
set tce:afreq 0.00000000 0.08855851 0.104551063 0.12977315 0.15187784 # INF, 514.5, 435.8, 351.1, and 300 nm, respectively
task tce energy
#
# This is what you should get...
#
# CCSD Linear Response polarizability / au
# Frequency = 0.00000 / au
# X Y Z
# -----------------------------------------------
# X 10.0175657 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 14.6605433
# -----------------------------------------------
# CCSD Linear Response polarizability / au
# Frequency = 0.08856 / au
# X Y Z
# -----------------------------------------------
# X 10.1996308 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 14.9692630
# -----------------------------------------------
# CCSD Linear Response polarizability / au
# Frequency = 0.10455 / au
# X Y Z
# -----------------------------------------------
# X 10.2739888 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 15.0954219
# -----------------------------------------------
# CCSD Linear Response polarizability / au
# Frequency = 0.12977 / au
# X Y Z
# -----------------------------------------------
# X 10.4207672 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 15.3445592
# -----------------------------------------------
# CCSD Linear Response polarizability / au
# Frequency = 0.15188 / au
# X Y Z
# -----------------------------------------------
# X 10.5821473 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 15.6186212
# -----------------------------------------------

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examples/tcepolar/ccsdt_polar_small.nw Normal file
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echo
start ccsdt_polar_small
#
# R = 2.068 bohr
#
geometry units au
symmetry d2h
N 0 0 -1.034
N 0 0 1.034
end
basis spherical
* library aug-cc-pVDZ
end
scf
singlet
rhf
thresh 1e-8
end
tce
scf
ccsdt
io ga
2eorb
end
#
# This turns on linear response
#
set tce:lineresp T
#
# Calculate T(1) w.r.t. X and Z only
#
set tce:respaxis T F T
#
# Dynamic polarizability frequencies in atomic units
#
set tce:afreq 0.00000000 0.08855851 0.104551063 0.12977315 0.15187784 # INF, 514.5, 435.8, 351.1, and 300 nm, respectively
task tce energy
#
# This is what you should get...
#
# CCSDT Linear Response polarizability / au
# Frequency = 0.00000 / au
# X Y Z
# -----------------------------------------------
# X 10.0685452 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 14.8683994
# -----------------------------------------------
# CCSDT Linear Response polarizability / au
# Frequency = 0.08856 / au
# X Y Z
# -----------------------------------------------
# X 10.2552920 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 15.1993712
# -----------------------------------------------
# CCSDT Linear Response polarizability / au
# Frequency = 0.10455 / au
# X Y Z
# -----------------------------------------------
# X 10.3316407 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 15.3348558
# -----------------------------------------------
# CCSDT Linear Response polarizability / au
# Frequency = 0.12977 / au
# X Y Z
# -----------------------------------------------
# X 10.4824866 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 15.6028058
# -----------------------------------------------
# CCSDT Linear Response polarizability / au
# Frequency = 0.15188 / au
# X Y Z
# -----------------------------------------------
# X 10.6485561 0.0000000 0.0000000
# Y 0.0000000 0.0000000 0.0000000
# Z 0.0000000 0.0000000 15.8981696
# -----------------------------------------------