; saveir.scr (changed to ir.scr cp 8/30/94)
;===========
; Save the existing IR spectrum.  This script 
; produces or writes over the file "c:\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.
;------------------------------------------------------------
; This script Copyright (c) 1993 Hypercube, Inc.  
; It may be copied, distributed, and modified free of charge,
; under condition that the copyright notice be retained.
;------------------------------------------------------------ 

query-response-has-tag true
omsgs-to-file c:\hyper\chem_ir.scr
status-message "Saving IR spectrum to c:\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"