[molpro-user] two print questions
Peter Knowles
KnowlesPJ at Cardiff.ac.uk
Tue May 24 14:54:24 BST 2005
(1) no, sorry.
(2) in version 2002.6, format and heading certainly do affect the output
of a table to a saved file. For example
geometry={h;h,h,r}
rlist=[.7,.8,.9,1,1.1,1.2,1.3,1.5,2,5] angstrom
do i=1,#rlist
r=rlist(i)
rhf
e(i)=energy
enddo
table,rlist,e
save,table.txt,new
header,'bond length','energy'
format,2f12.6
produces
$ cat table.txt
bond length energy
0.700000 -1.126925
0.800000 -1.127001
0.900000 -1.116391
1.000000 -1.100154
1.100000 -1.081171
1.200000 -1.061112
1.300000 -1.040939
1.500000 -1.002193
2.000000 -0.921909
5.000000 -0.762044
Peter
yannpaul at bu.edu said the following on 24/05/05 14:26:
> Hey Molpro user group,
>
> (1) is there a way to suppress all out from a specific program. I'd
> like to run multi, but not see any of its output in the .out file.
>
> (2) I find that when I save tables or they are written to the punch
> file, any options i change (heading,format,title...) to the table are
> not done in these files. Is there anyway to affect the output of a
> table to a file other then the .out file?
>
> Thanks for any assistance,
>
> -Yann Tambouret
> Boston University
>
>
--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk WWW
http://www.cardiff.ac.uk/chemy/staff/knowles.html
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