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DFT
# Zikuan Wang, 2019.7.17
#
# Optfreq of the HCN -> HNC isomerization TS (Hessian is calculated numerically).
# A test of:
# (1) TS optimization;
# (2) Numerical Hessian;
# (3) Thermochemistry analysis.
#
# Initial geometry: taken from Baker's test set
#
# Benchmark:
# Geometry optimization converged in 12 iterations
# Energy: -93.22419570 a.u.
# Converged geometry:
# Molecular Cartesian Coordinates (X,Y,Z) in Angstrom :
# C 0.27970346, 0.48251179, 0.00000000,
# N -0.40437299, -0.48933673, 0.00000000,
# H -0.86580909, 0.83037007, 0.00000000,
#
# Vibrational frequencies (cm^{-1}):
# -1121.2902 2090.4380 2628.0176
# Gibbs free energy correction: -6.437983 kcal/mol
#
# ORCA 4.0.0:
# Energy: -93.224198601087 a.u.
# Vibrational frequencies (cm^{-1}):
# -1122.04 2091.07 2626.81
# Gibbs free energy correction: -6.45 kcal/mol
# (note that ORCA's treatment of rotational number is wrong, thus the Gibbs
# free energy correction is manually corrected)
#
# Allowed error: 1.d-3 Bohr for geometry, 1.d-5 a.u. for energy,
# 3 cm^{-1} for frequency, 0.1 kcal/mol for Gibbs free energy correction
#
$compass
title
HCN <-> HNC transition state
basis
def2-SVP
geometry
C 0.00000000 0.00000000 0.00000000
N 0.00000000 0.00000000 1.14838000
H 1.58536000 0.00000000 1.14838000
end geometry
skeleton
check
$end
$bdfopt
iprt
3
solver
1
hess
# Calculate initial Hessian to aid geometry convergence;
# calculate final Hessian to obtain frequencies and thermochemical data.
# If only the frequencies at the current geometry is needed (without optimization),
# replace "init+final" by "only".
init+final
iopt
10 # specifies a TS optimization
$end
$xuanyuan
direct
schwarz
$end
$scf
rks
dft
b3lyp
$end
$resp
geom
$end
CASSCF
# Yibo Lei, 2021.10.28 #---------------------------------------------------------------------- # TS optimization of S0 by SA2-CASSCF(4,4)/6-31G # $COMPASS Title C6H6 test run, cc-pvdz Basis 6-31G Geometry C 0.00436456 0.02173604 0.73090583 C 0.01653203 0.00134152 -0.71482953 H 0.62412847 -0.64092390 1.30628269 H -0.66943512 0.65602227 1.27673121 H 0.66678079 0.63402725 -1.28801804 H -0.64239580 -0.67223420 -1.31140574 End geometry nosym norotate saorb $END $bdfopt iprt 3 iopt 10 solver 1 tolgrad 1.d-4 tolstep 5.d-3 hess init+final $end $XUANYUAN $END $SCF rhf spin 1 atomorb $END $MCSCF close 6 active 4 actele 4 spin 1 symmetry 1 ROOTPRT 1 roots 2 2 1 prtcri 0.1 molden guess read $END $grad nrootgrad 1 double maxiter 500 mxiter 200 cutcpmc 1.d-4 $end