Hi people, there is an alternative way: take the Gaussian output, open it with Word or WordPad, select only the part that contains the frequencies. Copy it in a separate file, adjust the margins size to acomodate all the numbers in the lines. So, delete the numbers describing the normal coordinates. It could be very cumbersome, but it works.
Hi people, there is an alternative way: take the Gaussian output, open it with Word or WordPad, select only the part that contains the frequencies. Copy it in a separate file, adjust the margins size to acomodate all the numbers in the lines. So, delete the numbers describing the normal coordinates. It could be very cumbersome, but it works.
I wouldn't call the extra data provided as useless. If you're interested, however, in the frequencies alone, you can do in bash: "grep Frequencies output.out" which will list you just the numbers, e.g.: Frequencies -- -68.9366 63.9635 96.8801 Frequencies -- 103.0486 137.6529 245.3007 (...) You can also easily get rid of everything but the numbers, using: "grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6" to get: -68.9366 63.9635 96.8801 103.0486 137.6529 245.3007 (...) or " grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6 --output-delimiter=," to get: -68.9366,63.9635,96.8801 103.0486,137.6529,245.3007 (...) - comma-separated You can also play with the paste, cut bash commands to get it in 1 line.
I wouldn't call the extra data provided as useless. If you're interested, however, in the frequencies alone, you can do in bash: "grep Frequencies output.out" which will list you just the numbers, e.g.: Frequencies -- -68.9366 63.9635 96.8801 Frequencies -- 103.0486 137.6529 245.3007 (...) You can also easily get rid of everything but the numbers, using: "grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6" to get: -68.9366 63.9635 96.8801 103.0486 137.6529 245.3007 (...) or " grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6 --output-delimiter=," to get: -68.9366,63.9635,96.8801 103.0486,137.6529,245.3007 (...) - comma-separated You can also play with the paste, cut bash commands to get it in 1 line.
I wouldn't call the extra data provided as useless. If you're interested, however, in the frequencies alone, you can do in bash: "grep Frequencies output.out" which will list you just the numbers, e.g.: Frequencies -- -68.9366 63.9635 96.8801 Frequencies -- 103.0486 137.6529 245.3007 (...) You can also easily get rid of everything but the numbers, using: "grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6" to get: -68.9366 63.9635 96.8801 103.0486 137.6529 245.3007 (...) or " grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6 --output-delimiter=," to get: -68.9366,63.9635,96.8801 103.0486,137.6529,245.3007 (...) - comma-separated You can also play with the paste, cut bash commands to get it in 1 line.
I wouldn't call the extra data provided as useless. If you're interested, however, in the frequencies alone, you can do in bash: "grep Frequencies output.out" which will list you just the numbers, e.g.: Frequencies -- -68.9366 63.9635 96.8801 Frequencies -- 103.0486 137.6529 245.3007 (...) You can also easily get rid of everything but the numbers, using: "grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6" to get: -68.9366 63.9635 96.8801 103.0486 137.6529 245.3007 (...) or " grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6 --output-delimiter=," to get: -68.9366,63.9635,96.8801 103.0486,137.6529,245.3007 (...) - comma-separated You can also play with the paste, cut bash commands to get it in 1 line.
try Gausssum program. This program sort the frequencies in .txt file that you can import in excel.
http://gausssum.sourceforge.net/
try Gausssum program. This program sort the frequencies in .txt file that you can import in excel.
http://gausssum.sourceforge.net/
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Also, you can use Avogadro.
It is free and shows you spectrum, animation and you can export the data.
Also, you can use Avogadro.
It is free and shows you spectrum, animation and you can export the data.
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Hi people, there is an alternative way: take the Gaussian output, open it with Word or WordPad, select only the part that contains the frequencies. Copy it in a separate file, adjust the margins size to acomodate all the numbers in the lines. So, delete the numbers describing the normal coordinates. It could be very cumbersome, but it works.
Hi people, there is an alternative way: take the Gaussian output, open it with Word or WordPad, select only the part that contains the frequencies. Copy it in a separate file, adjust the margins size to acomodate all the numbers in the lines. So, delete the numbers describing the normal coordinates. It could be very cumbersome, but it works.
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Thank you very much! That's very helpful!
Thank you very much! That's very helpful!
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Mr. Colley,
with GaussView is also possible. Please pay attention on the attachment.
Mr. Colley,
with GaussView is also possible. Please pay attention on the attachment.
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try Gausssum program. This program sort the frequencies in .txt file that you can import in excel.
http://gausssum.sourceforge.net/
try Gausssum program. This program sort the frequencies in .txt file that you can import in excel.
http://gausssum.sourceforge.net/
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VOTE
Power Pivot feature in Excel?
Power Pivot feature in Excel?
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I wouldn't call the extra data provided as useless.
If you're interested, however, in the frequencies alone, you can do in bash: "grep Frequencies output.out" which will list you just the numbers, e.g.:
Frequencies -- -68.9366 63.9635 96.8801
Frequencies -- 103.0486 137.6529 245.3007 (...)
You can also easily get rid of everything but the numbers, using: "grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6" to get:
-68.9366 63.9635 96.8801
103.0486 137.6529 245.3007 (...)
or " grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6 --output-delimiter=," to get:
-68.9366,63.9635,96.8801
103.0486,137.6529,245.3007 (...) - comma-separated
You can also play with the paste, cut bash commands to get it in 1 line.
I wouldn't call the extra data provided as useless.
If you're interested, however, in the frequencies alone, you can do in bash: "grep Frequencies output.out" which will list you just the numbers, e.g.:
Frequencies -- -68.9366 63.9635 96.8801
Frequencies -- 103.0486 137.6529 245.3007 (...)
You can also easily get rid of everything but the numbers, using: "grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6" to get:
-68.9366 63.9635 96.8801
103.0486 137.6529 245.3007 (...)
or " grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6 --output-delimiter=," to get:
-68.9366,63.9635,96.8801
103.0486,137.6529,245.3007 (...) - comma-separated
You can also play with the paste, cut bash commands to get it in 1 line.
More
VOTE
You can also try Chemcraft. It is pretty straightforward to use and the trial version is valid for 150 days.
www.chemcraftprog.com
You can also try Chemcraft. It is pretty straightforward to use and the trial version is valid for 150 days.
www.chemcraftprog.com
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You can use GaussView. There you export quite easy the data.
You can use GaussView. There you export quite easy the data.
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VOTE
I wouldn't call the extra data provided as useless.
If you're interested, however, in the frequencies alone, you can do in bash: "grep Frequencies output.out" which will list you just the numbers, e.g.:
Frequencies -- -68.9366 63.9635 96.8801
Frequencies -- 103.0486 137.6529 245.3007 (...)
You can also easily get rid of everything but the numbers, using: "grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6" to get:
-68.9366 63.9635 96.8801
103.0486 137.6529 245.3007 (...)
or " grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6 --output-delimiter=," to get:
-68.9366,63.9635,96.8801
103.0486,137.6529,245.3007 (...) - comma-separated
You can also play with the paste, cut bash commands to get it in 1 line.
I wouldn't call the extra data provided as useless.
If you're interested, however, in the frequencies alone, you can do in bash: "grep Frequencies output.out" which will list you just the numbers, e.g.:
Frequencies -- -68.9366 63.9635 96.8801
Frequencies -- 103.0486 137.6529 245.3007 (...)
You can also easily get rid of everything but the numbers, using: "grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6" to get:
-68.9366 63.9635 96.8801
103.0486 137.6529 245.3007 (...)
or " grep Frequencies output.out | tr -s ' ' | cut -d ' ' -f4,5,6 --output-delimiter=," to get:
-68.9366,63.9635,96.8801
103.0486,137.6529,245.3007 (...) - comma-separated
You can also play with the paste, cut bash commands to get it in 1 line.
More
VOTE