welcome: please sign in

Upload page content

You can upload content for the page named below. If you change the page name, you can also upload content for another page. If the page name is empty, we derive the page name from the file name.

File to load page content from
Page name
Comment
What is the Admin password?

Revision 1 as of 2015-12-07 18:25:55

location: CCSD and CCSD(T)

$COMPASS    
Title    
 CH2O+ Molecule test run    
Basis    
 6-31g
Geometry    
 H 0. 0.0 0.0 
 F 1. 0.0 0.0 
END geometry    
group
c(1)
$END    
    
$XUANYUAN
scalar
heff
0
soint
hsoc
10
$END

$SCF
RHF
charge
0
spin
1
THRESHCONV
1.d-14 1.d-10
$END

$TRAINT
orbi
hforb
$END

$CCSDSO
itriple
1
ifdebug
0
maxTcyc
100
threshT
12
lscalar
$END