Arguments of Nomodeco

The output an usage of Nomodeco can be modified using different arguments. One can return a list of all possible arguments with::

nomodeco –help

Arguments-Table

Argument	Attributes	Function
--help	None	shows a list of possible arugments
--log	None	set an additonal log file
--matrix_opt	ved, diag, contr (default)	choose the matrix used for optimization
--penalty1	[INFTFREQ-PENALTY]	penalty value for assymetric intrinsic frequencys
--penality2	[INTFC-PENALTY]	penality value for unphysical contributions
--heatmap	VED, PED, contr	return a heatmap for the specified matrix
--csv	VED, PED, contr	return a csv for the specified matrix
--latex_tab	None	generate additional latex repr. of contribution table
--molpro	molpro.out file	molpro.out files can be specified and used as input
--gv	gaussian.log file	gaussian.log files can be specified and used as input
--pymolpro	None	Use pymolpro integration to run molpro calculation
--comb	{1,2,3}	Adjust which coordinates get added for set generation

Explanation of comb

With the parameter comb one can adjust which IC types get included in the generation of IC sets for hydrogen-bonded clusters:

• comb = 1, here all covalent as well as ICs which containing a hydrogen bond are included

• comb = 2, here all covalent and hydrogen bonded as well as acceptor donor bonds and angles are included

• comb = 3, here all covalent asnd hydrogen and all acceptor donor bonds are included (default)