I'm slowly looking at improving the support for G09 in ECCE. One of the things that haven't worked in the past is visualising frequency calcs.
Since I'm not using G03 I've been content with editing the g03 files so that they work with G09. My changes will be submitted upstreams at a later point.
Anyway, turns out this was a very simple one.
How ECCE works:
data is extracted from the output through the use of perl parser scripts. These are located in apps/scripts/parsers, and are fairly clearly named.
The script that deals with Gaussian vibrational analyses is called gaussian-03.vib
To use it manually with a gaussian 'log' file (here called g03.output), do
So far so easy. However, if you use it on a g09 output file you'll end up with a single message: 'Zero atoms'.
Turns out that the reason is that the script looks for instances of 'Atom AN', with a single white space between m and N. In G09, however, there are two white spaces: 'Atom AN'.
The fix:
So, edit line 277:
and change it to
Do the same thing with line 315:
Done!
Since I'm not using G03 I've been content with editing the g03 files so that they work with G09. My changes will be submitted upstreams at a later point.
Anyway, turns out this was a very simple one.
How ECCE works:
data is extracted from the output through the use of perl parser scripts. These are located in apps/scripts/parsers, and are fairly clearly named.
The script that deals with Gaussian vibrational analyses is called gaussian-03.vib
To use it manually with a gaussian 'log' file (here called g03.output), do
./gaussian-03.vib < g03.output
So far so easy. However, if you use it on a g09 output file you'll end up with a single message: 'Zero atoms'.
Turns out that the reason is that the script looks for instances of 'Atom AN', with a single white space between m and N. In G09, however, there are two white spaces: 'Atom AN'.
The fix:
So, edit line 277:
276 while () {
277 if (/Atom AN/) {
278 last;
and change it to
276 while () {
277 if (/Atom\s*AN/) {
278 last;
Do the same thing with line 315:
314 while () {
315 if (/Atom\s*AN/) {
316 last;
Done!
This is dummy text. It is not meant to be read. Accordingly, it is difficult to figure out when to end it. But then, this is dummy text. It is not meant to be read. Period.
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