Describe the bug
When parsing frequencies from Molpro's output, if the output has imaginary frequencies (as in the example output), then the function returns them as non-negative.
example:
>>> from arc.parser import parse_frequencies
>>> parse_frequencies("output.txt", software="Molpro")
array([2127. , 456.65, 691.4 , 1237.97, 1582.75, 2494.32])
How to reproduce
download the output example, and run:
>>> from arc.parser import parse_frequencies
>>> parse_frequencies("output.txt", software="Molpro")
In the Downloads directory. The output should be:
array([2127. , 456.65, 691.4 , 1237.97, 1582.75, 2494.32])
While a correct output is:
array([-2127. , 456.65, 691.4 , 1237.97, 1582.75, 2494.32])
Additional context
Output example
Describe the bug
When parsing frequencies from Molpro's output, if the output has imaginary frequencies (as in the example output), then the function returns them as non-negative.
example:
How to reproduce
download the output example, and run:
In the Downloads directory. The output should be:
While a correct output is:
Additional context
Output example