%nprocshared=20
%mem=20GB
%chk=1-s1-d3sol-pbe.chk
#p opt td/genecp scrf=(solvent=dichloromethane) geom=connectivity pbe1pbe scf=xqc empiricaldispersion=gd3
Title Card Required
1 2
Cu 1.02325600 1.09286000 -1.27748700
Cu -0.52783100 1.60966100 0.85282200
Cu 1.51931000 -0.18780800 1.17961200
Cu -1.01998600 -1.06913200 1.25126000
Cu 0.52399000 -1.57991000 -0.88327800
Cu -1.52450800 0.22324300 -1.20931300
S 2.23835500 -0.62638900 -2.08406600
S 1.46567800 1.94047900 1.92958200
S -0.73731000 2.00684200 -2.35293000
S -2.24691600 0.64924200 2.04925600
S -1.46944800 -1.89726400 -1.95964200
S 0.74384300 -1.97174300 2.33821200
N 3.40316100 -0.44768800 0.34311600
.......
Cu 0
sdd
****
S N C H
def2tzvp
****
Cu 0
sdd
输出文件最后部分为：
Excitation Energies [eV] at current iteration:
Root 1 : 0.036855917769961 Change is -0.034212597956874
Root 2 : 0.123582662323445 Change is -0.016869787852894
Root 3 : 0.305395805896133 Change is -0.010014600997511
Iteration 5 Dimension 36 NMult 30 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 not converged, maximum delta is 0.375695821952730
Root 2 not converged, maximum delta is 0.135040651285788
Root 3 not converged, maximum delta is 0.745900313333922
Excitation Energies [eV] at current iteration:
Root 1 : -0.032329186741296 Change is -0.069185104511257
Root 2 : 0.116752238239528 Change is -0.006830424083917
Root 3 : 0.215484648167227 Change is -0.089911157728906
Iteration 6 Dimension 42 NMult 36 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.