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Updated the documentation
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RaphaelRobidas committed Aug 12, 2022
1 parent 574f100 commit 669f0f3
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6 changes: 3 additions & 3 deletions docs/source/overview.rst
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Expand Up @@ -80,8 +80,8 @@ Semi-empirical methods yes yes n.a.
Hartree-fock yes yes n.a.
Density Functional Theory yes yes n.a.
Grimme's "3c" methods n.a. yes n.a.
Møller-Plesset no no n.a.
Coupled Cluster n.a. no n.a.
Møller-Plesset no yes n.a.
Coupled Cluster n.a. yes n.a.
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Expand All @@ -92,7 +92,7 @@ Implicit solvation yes yes yes
Choice of solvation radii set yes yes n.a.
Custom solvation radii yes yes n.a.
Custom basis sets yes yes n.a.
Density fitting yes no n.a.
Density fitting yes yes n.a.
Custom additional keywords yes yes yes
Dispersion corrections yes yes yes [4]_
Counter-poise correction no no yes [4]_
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3 changes: 3 additions & 0 deletions docs/source/usage.rst
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Expand Up @@ -286,6 +286,9 @@ The string representation allows to specified all the constraints at once in a r
# Scans the angle 1-2-3 from 90 degrees to 0 degrees in 10 steps
$ ccinput [...] --constraints "scan_90_0_10/1_2_3;"

# Scans the angle 1-2-3 from its current value to 0 degrees in 10 steps
$ ccinput [...] --constraints "scan_auto_0_10/1_2_3;"

# Scans the dihedral angle 1-2-3-4 from 90 degrees to 0 degrees in 10 steps
$ ccinput [...] --constraints "scan_90_0_10/1_2_3_4;"

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