#Hyperchem saving IRs
6 messages in this thread
Hi any Hyperchemists out there
The Hyperchem section seems fairly bare so here is a question to
anyone out there: If you carry out a vibrational analysis on a
molecule taking 30 mins to 1 hour to do. How do you save the results
so you can replay them later without having to do the computation all
over again? This is the same for electronic spectra, "File Save" only
saves the structure The Log file does not seem to be any help either.
Andy,
Things are quiet here aren't they? It is a bit louder over on Internet, where
there is a HyperChem email users' group.
Anyway, I made up a while ago two scripts that do what you want. I just tried
to upload them into the libraries, but apparently there is no space there, so
let's see if they'll fit into a message.
Here goes:
; saveir.scr ;=========== ; Save the existing IR spectrum. This script ;
produces or writes over the file "\hyper\chem_ir.scr" ; which can be run later
to recover the IR data. ; ; When running chem_ir.scr to regenerate the spectrum
; you must first have the appropriate molecule on the screen.
query-response-has-tag true omsgs-to-file \hyper\chem_ir.scr status-message
"Saving IR spectrum to \hyper\chem_ir.scr" ;Save computational procedure used.
calculation-method ? semi-empirical-method ?
;Save semi-empirical options. quantum-total-charge ? multiplicity ?
scf-convergence ? max-iterations ? accelerate-scf-convergence ? uhf ?
excited-state ?
;Save spectrum ir-band-count ? ir-frequency ? ir-intensity ?
ir-intensity-components ? ir-normal-mode ? vibrational-mode ?
status-message "Spectrum saved"
Tom, Is that a Usenet news group? What's it's name? Henry Lester
<<Tom, Is that a Usenet news group? What's it's name?>>
The HyperChem users' group is not a newsgroup, but an Internet e-mail
group. You can subscribe to it by e-mailing to
hyperchem-request@autodesk.com, (a human reads the mail, so syntax is
not important).
Well, to make sense of that script you need to put every command on
its own line. Also, the semi colons are the first character on
"comment" lines. I'll try loading the files (UV as well as this IR)
up again sometime soon.
Thanks Tom,
I will give the scripts a go.
Andy.