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location: Excited state opt

Excited state opt

Contents

  1. Excited state opt
    1. TD-DFT
    2. CASSCF

TD-DFT

$COMPASS    
Title
 CH2 Molecule test run, cc-pvqz
Basis
 3-21g
Geometry
 O  0.000000    0.000000    0.243991
 H  0.000000    1.178727   -0.45964
 H  0.000000   -1.178727   -0.45964
End geometry
Check
Skeleton
$END

$bdfopt
$end

$XUANYUAN
$END

$SCF
RHF
$END

$tddft
imethod
1
itda
0
idiag
1
istore
1
iexit
1
crit_e
1.d-8
crit_vec
1.d-6
$end

$resp
geom
norder
1
method
2
states
1
1 4 1
nfiles
1
$end

CASSCF

# Yibo Lei, 2021.10.28
#----------------------------------------------------------------------
# Geometric optimization of T1 by SA2-CASSCF(4,4)/6-31G
#

$COMPASS
Title
 C6H6 test run, cc-pvdz
Basis
6-31G
Geometry
C             0.00000373      0.00000493      0.66789017
C            -0.00001203     -0.00000431     -0.66791647
H             0.71651373     -0.53471753      1.31749034
H            -0.71649838      0.53472410      1.31749465
H             0.71707430      0.53383897     -1.31766051
H            -0.71710642     -0.53387717     -1.31763176
End geometry
nosym
norotate
saorb
$END

$bdfopt
iprt
 3
imulti
 0
tolgrad
1.d-4
tolstep
5.d-3
tolene
1.d-5
$end

$XUANYUAN
$END

$SCF
rhf
spin
1
atomorb
$END

$MCSCF
close
 6 
active
 4
actele
 4
mixci
 2  
 1 3
 1 1
 1 1 
ROOTPRT
 1
roots
2 2 1
prtcri
0.1
molden
guess
read
$END

$grad
nrootgrad
2  
double
maxiter
500
mxiter
200
cutcpmc
1.d-4
$end