B3LYP optimization of water optimize: yes method: KS (xc = B3LYP) basis: 3-21G* molecule: O 0.172 0.000 0.000 H 0.745 0.000 0.754 H 0.745 0.000 -0.754Comments begin with a
and continue to the end of the line. Basis set names containing special characters, such as a space or parentheses, must be quoted inside a pair of double quotes. The accepted keywords are:
molecule
bohr
angstrom
charge
(charge = 0)
can be given for the ghost atoms in a counterpoise correction calculation.
multiplicity
1
.
optimize
yes
, then an optimization will be performed. The default is no
. The following options can be given.
cartesian
internal
redundant
gradient
yes
, then a gradient calculation will be performed. The default is no
.
frequencies
yes
, then the frequencies will be obtained. The default is no
.
charge
0
.
method
HF
multiplicity
> 1 RHF
UHF
KS
multiplicity
> 1 RKS
UKS
MP2
multiplicity
= 1. ZAPT2
multiplicity
> 1. No gradient, optimization, or frequencies are possible.
The following options are valid with the KS
, RKS
, and UKS
methods:
grid
xcoarse
coarse
medium
fine
xfine
ultrafine
xc
basis
restart
yes
to restart an optimization. The default is no
.
checkpoint
no
to not save checkpoint files during an optimization. The default is yes
.
symmetry
auto
, which will cause to program to find the highest order Abelian subgroup of the molecule.
docc
auto
. The method must be restricted.
socc
auto
. The method must be restricted.
alpha
auto
. The method must be unrestricted.
beta
auto
. The method must be unrestricted.
frozen_docc
auto
.
frozen_uocc
auto
.