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ADF parser API
Generating the displaced structures from a Gaussian frequencies calculation
Molcas parser API
Using derivative module
Running vibronic calculations from a Molcas RASSI set of calculations
VROA intensities of hydrogen peroxide
VROA intensities of methyloxirane
Tutorial for using the ZPVC module in VIBRAV
vibrav package
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vibrav.util.block_diagonal module
block_diagonal()
« vibrav.util package
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vibrav.util.block_diagonal module
¶
vibrav.util.block_diagonal.
block_diagonal
(
paths
,
out_file
=
None
,
pad
=
False
)
[source]
¶
Combine multiple files in a txt format into a block diagonal matrix.