Keywords

Keywords are generally written to a file dens_ana.in.This file can be conveniently created using theodore theoinp.

For reference an autogenerated list of input options is given below.

Keyword	Default	Description
lvprt	1	Print level
mo_file	None	MO-coefficient file (Molden format)
rtype	None	Third party program and calculation type
rfile	None	Main output file of the third party program
rfile2	None	Second output file (if applicable)
ana_files	[]	List of files to analyze
read_binary	False	Read information from a binary file (if applicable)
read_libwfa	False	Switch to libwfa output (applicable for qctddft, rassi)
ignore_irreps	[]	Ignore irreps in the MO file
min_bf	()	Min. contrib. of a basis function type in the MO file, e.g. (2, 0.5)
rd_ene	False	Interpret energies as occupations in the NO files
occ_fac	1.0	Multiply NO occpuations by this factor
unrestricted	False	Read unrestricted orbitals
ana_states	[]	Analyze only a set of states (list starts with 1)
at_lists	None	Fragment definition for CT number analysis
frag_lists	None	List of fragments
coor_file	None	File with coordinates
coor_format	None	Format of coordinate file as defined by Open Babel
output_file	ana_summ.txt	Main output file
jmol_orbitals	True	Export orbitals (NTOs or NDOs) as Jmol script
molden_orbitals	False	Create a Molden file for each set of NTOs or NDOs
min_occ	0.05	Minimal occupation for orbital print out
alphabeta	False	Use alpha/beta rather than neg./pos. to code for hole/electron?
mcfmt	% 10E	Output format for Molden coefficients
output_prec	(7, 3)	Number of total and decimal digits for print-out of the summary
print_sorted	True	Print the final output sorted by energies
Om_formula	1	How to compute Omega: 0 - Mulliken (simple), 1 - Mulliken, 2 - Lowdin
prop_list	[]	List of properties for final print out.
print_OmAt	False	Print the OmAt to .npy file and use for automatic restart
print_OmFrag	True	Print out the fragment Omega matrix to an ASCII file
eh_pop	1	Print e/h populations: 1 - for fragments, 2 - also for atoms, 3 - bfs
comp_ntos	True	Compute natural transition orbitals
comp_dntos	False	Compute the domain NTOs
dnto_frags	[]	Compute DNTOs only for these fragments
ref_state	(1, 1)	Which state to use as reference (irrep, state)
pop_ana	True	Perform a population analysis
unpaired_ana	True	Perform analysis of unpaired electrons
NO_ana	True	Compute natural orbitals
AD_ana	True	Perform attachment/detachment analysis and compute the NDOs
BO_ana	True	Bond order analysis
min_BO	0.5	Minimal bond order to print
mo_pop_type	-1	Pop. ana. of MOs: 1 - for atoms, 2 - for basis function types
cube_orbitals	False	Output orbitals as cube files (requires orbkit)?
vmd_ntos	False	VMD network for NTOs
vmd_ntos_iv	0.01	isovalue
comp_p_h_dens	False	Electron/hole densities as cube files
vmd_ph_dens	False
vmd_ph_dens_iv	0.01
comp_rho0n	False	Transition densities as cube files
vmd_rho0n	False
vmd_rho0n_iv	0.01
comp_rho	False	Densities and unpaired densities as cube files
numproc	1	Num. processors for orbkit
orbkit_extend	4.0	Extension of cube files around molecule
orbkit_step	0.4	Step size in cube file
comp_dnto_dens	0	Cube files for DNTO densities 0 - none, 1 - hole, 2 - elec., 3 - both
fchk_dnto_dens	0	Print DNTO densities to the fchk file (0-3)
normalize_dnto_dens	False	Normalize the DNTO densities for each fragment
ncore	{}	Dictionary: number of frozen core orbitals per irrep
TDA	False	Use of TDA rather than full TDDFT (Q-Chem)