|
|
orca2easyspin
orca2easyspin Import spin Hamiltonian parameters from ORCA
Sys = orca2easyspin(OrcaFileName)
Sys = orca2easyspin(OrcaFileName,HyperfineCutoff)
Loads the spin Hamiltonian parameters from the ORCA output file
given in OrcaFileName and returns them as an EasySpin spin system
structure Sys. If the output file contains multiple structures, Sys
is an array of spin system structures.
Input:
OrcaFileName file name of the main ORCA output file
HyperfineCutoff cutoff for hyperfine coupling (MHz)
Output:
Sys spin system structure, or array of spin system structures
Sys.data contains additional data read from the output file
(coordinates, charge, electric field gradients, etc)
Besides the main text-formatted output file, ORCA also generates an
additional file that contains atomic coordinates and calculated
properties such as g and A matrices, Q tensors, etc. This property file
is text-based and ends in _property.txt. Before ORCA 5, the property
file was binary and had extension .prop. orca2easyspin can read either
the main output file or the associated property file.
Examples:
Sys = orca2easyspin('nitroxide.out') % all ORCA versions
Sys = orca2easyspin('nitroxide_property.txt') % ORCA v5 and later
Sys = orca2easyspin('nitroxide.prop') % ORCA prior to v5
If HyperfineCutoff (a single value, in MHz) is given, all nuclei with
hyperfine coupling equal or smaller than that value are omitted from
the spin system. If not given, it is set to zero, and all nuclei with
non-zero hyperfine coupling are included.
Example:
Sys = orca2easyspin('nitroxide.out',0.5) % 0.5 MHz hyperfine cutoff |
|
发表于 Post on 2022-3-21 00:44:27
|
只看该作者 Only view this author
|只看大图 View big picture
|正序浏览
|阅读模式 Reading model
收藏 Add to favorites
楼主 Author