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location: Diff for "Electronic states of IBr+ from IBr as reference"
Differences between revisions 1 and 2
⇤ ← Revision 1 as of 2016-09-22 00:58:19 →
Size: 205
Editor: lzd
Comment:
← Revision 2 as of 2016-09-22 00:58:56 → ⇥
Size: 442
Editor: lzd
Comment:
Deletions are marked like this. Additions are marked like this.
Line 3: Line 3:
{{ {{{

$COMPASS
Title
 CH2O+ Molecule test run
Basis
 ano-rcc-vtzp
Geometry
 I 0.0 0.0 0.0
 Br 0.0 0.0 2.4
END geometry
group
c(1)
$END

$XUANYUAN
scalar
heff
3
soint
hsoc
2
$END

$SCF
RHF
charge
0
spin
1
$END
Line 32: Line 62:
}} }}}

Input: 

$COMPASS
Title
 CH2O+ Molecule test run
Basis
 ano-rcc-vtzp
Geometry
 I  0.0 0.0 0.0
 Br 0.0 0.0 2.4
END geometry
group
c(1)
$END

$XUANYUAN
scalar
heff
3
soint
hsoc
2
$END

$SCF
RHF
charge
0
spin
1
$END

$TRAINT
orbi
hforb
$END

$CCSDSO
MEMMEGA
40000
itriple
0
ifdebug
0
maxTcyc
100
threshT
10
$END

$EOMIPSO
MEMMEGA
40000
nroots
8 0 0 0 0 0 0 0
ifdebug
0
$END

Electronic states of IBr+ from IBr as reference (last edited 2016-09-22 01:39:48 by lzd)