First list input parameters
Total molecular charge
charge <double>
default 0.0
Smearing parameter
smear <double>
default 0.0
Energy convergence
econv<double>
econv(1e-5)
Density convergence
dconv <double>
dconv(1e-4)
User coordinates box size
L<double>
L(0.0)
Step restriction used in autoshift algorithm
maxrotn<double>
Number of alpha virtuals to compute
nvalpha<int >
Number of beta virtuals to compute
nvbeta<int >
Number of unpaired electrons = napha-nbeta
nopen <int>
Maximum number of iterations
maxiter<int >
No. of io servers to use
nio<int >
True if spin restricted
unrestricted
restricted
canon
Range of MOs to print (for both spins if polarized)
plotlo,plothi <int >
If true print the density at convergence
bool plotdens<bool>
If true plot the total coulomb potential at convergence
plotcoul <bool>
If true solve for localized orbitals
canon
local
If true use PM for localization
localize_pm<bool>
If true restart from orbitals on disk
restart<bool>
Size of iterative subspace ... set to 0 or 1 to disable
maxsub<int>
No. of points to use in each dim for plots
npt_plot<int >
lo hi in each dimension for plotting (default is all space)
plot_cell <TensorT>
AO basis used for initial guess (6-31g or sto-3g)
aobasis <char>
core potential type ("" or "mcp")
core_type <char>
If true calculate derivatives
derivatives <bool>
If true calculatio dipole moment
dipole <bool>
If true remove bsh_residual from convergence criteria how ugly name is...
conv_only_dens <bool>
Next list inferred parameters
Number of alpha spin molecular orbitals
nmo_alpha <int>
Number of beta spin molecular orbitals
nmo_beta <int>
Smallest length scale we need to resolve
lo <double >
XC input line
xc lda/hf