diff --git a/examples/tcepolar/ccsd_polar_big.nw b/examples/tcepolar/ccsd_polar_big.nw new file mode 100644 index 0000000000..bdc13f6efd --- /dev/null +++ b/examples/tcepolar/ccsd_polar_big.nw @@ -0,0 +1,62 @@ +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 +# ----------------------------------------------- diff --git a/examples/tcepolar/ccsd_polar_small.nw b/examples/tcepolar/ccsd_polar_small.nw new file mode 100644 index 0000000000..5876e9a178 --- /dev/null +++ b/examples/tcepolar/ccsd_polar_small.nw @@ -0,0 +1,88 @@ +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 +# ----------------------------------------------- diff --git a/examples/tcepolar/ccsdt_polar_small.nw b/examples/tcepolar/ccsdt_polar_small.nw new file mode 100644 index 0000000000..d51d2eb4f2 --- /dev/null +++ b/examples/tcepolar/ccsdt_polar_small.nw @@ -0,0 +1,89 @@ +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 +# ----------------------------------------------- +