From a8fd9d69a0c1fedd1a2d54a8aee04ca19215ff36 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Mon, 7 Dec 2020 08:03:00 +0100 Subject: [PATCH 1/4] energy RHF for H2 --- output/h2_energy_rhf | 71 ++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 71 insertions(+) create mode 100644 output/h2_energy_rhf diff --git a/output/h2_energy_rhf b/output/h2_energy_rhf new file mode 100644 index 0000000..858aebf --- /dev/null +++ b/output/h2_energy_rhf @@ -0,0 +1,71 @@ +-1.06470596505 +-1.09642354623 +-1.11620377738 +-1.12748191975 +-1.13263021252 +-1.13332183219 +-1.13075901841 +-1.12581980690 +-1.11915420524 +-1.11124853999 +-1.10246953350 +-1.09309527698 +-1.08333757706 +-1.07335839030 +-1.06328194736 +-1.05320365642 +-1.04319666919 +-1.03331679505 +-1.02360624041 +-1.01409649713 +-1.00481061118 +-0.995764994697 +-0.986970875712 +-0.978435430362 +-0.970162640918 +-0.962153946146 +-0.954408752005 +-0.946924846617 +-0.939698740247 +-0.932725941396 +-0.926001179653 +-0.919518587750 +-0.913271855193 +-0.907254362312 +-0.901459297472 +-0.895879755072 +-0.890508811262 +-0.885339577682 +-0.880365237437 +-0.875579068967 +-0.870974462521 +-0.866544932216 +-0.862284125328 +-0.858185829794 +-0.854243980666 +-0.850452666089 +-0.846806133120 +-0.843298793467 +-0.839925228897 +-0.836680195894 +-0.833558629033 +-0.830555642632 +-0.827666530414 +-0.824886763202 +-0.822211984869 +-0.819638007022 +-0.817160802921 +-0.814776501142 +-0.812481379386 +-0.810271858649 +-0.808144497912 +-0.806095989277 +-0.804123153515 +-0.802222935890 +-0.800392402162 +-0.798628734678 +-0.796929228477 +-0.795291287388 +-0.793712420108 +-0.792190236256 +-0.790722442438 From 06754dc036cc297d9798bdba011d86ca7298cd22 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Mon, 7 Dec 2020 14:50:20 +0100 Subject: [PATCH 2/4] cbutadiene.xyz --- output/cbutadiene/cbutadiene.xyz | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100644 output/cbutadiene/cbutadiene.xyz diff --git a/output/cbutadiene/cbutadiene.xyz b/output/cbutadiene/cbutadiene.xyz new file mode 100644 index 0000000..d655b94 --- /dev/null +++ b/output/cbutadiene/cbutadiene.xyz @@ -0,0 +1,10 @@ + + +C -0.82021 1.29573 -1.72332 +C 0.37984 0.46351 -1.63817 +C -1.13952 0.96288 -0.47631 +C 0.06045 0.13069 -0.39109 +H -1.28260 1.92908 -2.47237 +H -1.96108 1.21924 0.18325 +H 1.20268 0.20539 -2.29562 +H 0.52113 -0.50209 0.35924 From 6da385d2b753831ef8b9970eedb7c5f033e4fae2 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Tue, 8 Dec 2020 08:53:14 +0100 Subject: [PATCH 3/4] new cbutadiene --- output/new_cbutadiene.com | 10 ++++++++++ 1 file changed, 10 insertions(+) create mode 100644 output/new_cbutadiene.com diff --git a/output/new_cbutadiene.com b/output/new_cbutadiene.com new file mode 100644 index 0000000..5ed410c --- /dev/null +++ b/output/new_cbutadiene.com @@ -0,0 +1,10 @@ + + C -0.863419240944 1.327351915194 -1.730164934796 + C 0.425059066778 0.433771357798 -1.638677349498 + C -1.184891649743 0.992329515359 -0.474917513331 + C 0.103595143151 0.098758993702 -0.383425162937 + H -1.304156594978 1.951276137982 -2.490484645087 + H -1.992374896064 1.234065032841 0.196761007944 + H 1.232532701373 0.192041592107 -2.310369131142 + H 0.544345470427 -0.525164544983 0.376887728848 + From 31259c7c5dda614c524407a493e31918fe8256fb Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Wed, 9 Dec 2020 08:31:57 +0100 Subject: [PATCH 4/4] cbutadiene_square --- output/cbutadiene/cbutadiene.xyz | 10 ---------- output/cbutadiene/cbutadiene_square.xyz | 10 ++++++++++ output/new_cbutadiene.com | 10 ---------- 3 files changed, 10 insertions(+), 20 deletions(-) delete mode 100644 output/cbutadiene/cbutadiene.xyz create mode 100644 output/cbutadiene/cbutadiene_square.xyz delete mode 100644 output/new_cbutadiene.com diff --git a/output/cbutadiene/cbutadiene.xyz b/output/cbutadiene/cbutadiene.xyz deleted file mode 100644 index d655b94..0000000 --- a/output/cbutadiene/cbutadiene.xyz +++ /dev/null @@ -1,10 +0,0 @@ - - -C -0.82021 1.29573 -1.72332 -C 0.37984 0.46351 -1.63817 -C -1.13952 0.96288 -0.47631 -C 0.06045 0.13069 -0.39109 -H -1.28260 1.92908 -2.47237 -H -1.96108 1.21924 0.18325 -H 1.20268 0.20539 -2.29562 -H 0.52113 -0.50209 0.35924 diff --git a/output/cbutadiene/cbutadiene_square.xyz b/output/cbutadiene/cbutadiene_square.xyz new file mode 100644 index 0000000..85c5382 --- /dev/null +++ b/output/cbutadiene/cbutadiene_square.xyz @@ -0,0 +1,10 @@ + 8 + + C 0.000000 0.000000 0.000000 + C 0.000000 0.000000 1.439000 + C 1.439000 0.000000 1.439000 + C 1.439000 0.000000 0.000000 + H -0.758726 0.000000 -0.758726 + H 2.197726 0.000000 2.197726 + H 2.197726 0.000000 -0.758726 + H -0.758726 0.000000 2.197726 diff --git a/output/new_cbutadiene.com b/output/new_cbutadiene.com deleted file mode 100644 index 5ed410c..0000000 --- a/output/new_cbutadiene.com +++ /dev/null @@ -1,10 +0,0 @@ - - C -0.863419240944 1.327351915194 -1.730164934796 - C 0.425059066778 0.433771357798 -1.638677349498 - C -1.184891649743 0.992329515359 -0.474917513331 - C 0.103595143151 0.098758993702 -0.383425162937 - H -1.304156594978 1.951276137982 -2.490484645087 - H -1.992374896064 1.234065032841 0.196761007944 - H 1.232532701373 0.192041592107 -2.310369131142 - H 0.544345470427 -0.525164544983 0.376887728848 -