Dear Sir
I want to calculate a spin-restricted TDDFT calculation of singlet excitation energies for the Au8Si cluster molecule at the pbe0/CRBNBL,but it is wrong with "tddft_diagon: A-B is not positive-definite; try TDA".
The input file:
echo
start Au8Si_dft
title "tutorial demonstrating the use of a ecp"
charge 0
geometry
Au 1.3530131728 0.3937507589 -3.7680248656
Au 1.3530131728 0.3937507589 3.7680248656
Au -0.8186024100 -1.1293885446 0.0000000000
Au 1.5493608399 -0.7208906102 -1.3333655972
Au -0.6002686208 1.0471335408 -2.0218426047
Au -0.6002686208 1.0471335408 2.0218426047
Au 1.5493608399 -0.7208906102 1.3333655972
Au -3.4637765897 -0.5350566117 0.0000000000
Si -1.8715419611 1.3113802577 0.0000000000
end
basis
Si S
11.0700000 1.0000000
Si S
1.2210000 1.0000000
Si S
0.2473000 1.0000000
Si S
0.0862400 1.0000000
Si P
6.6710000 1.0000000
Si P
2.1200000 1.0000000
Si P
0.2975000 1.0000000
Si P
0.0886700 1.0000000
Au S
2.4651000 1.0000000
Au S
1.9431000 1.0000000
Au S
0.5613000 1.0000000
Au S
0.1452000 1.0000000
Au S
0.0503900 1.0000000
Au P
3.5306000 1.0000000
Au P
2.6122000 1.0000000
Au P
0.9813000 1.0000000
Au P
0.4266000 1.0000000
Au P
0.1475000 1.0000000
Au D
1.3366000 1.0000000
Au D
0.5035000 1.0000000
Au D
0.1940000 1.0000000
Au D
0.0756000 1.0000000
end
ECP
Si nelec 10
Si ul
2 1.62109999 -0.67587200
2 4.53210002 -6.72859800
2 13.20760000 -19.62386489
1 39.96990013 -6.58675301
Si S
2 1.86890000 -54.56442690
2 2.11390001 146.37274933
2 2.45269999 -88.33109474
1 3.88029999 6.76354098
0 2.56439999 3.11288401
Si P
2 2.47999999 116.56166363
2 2.97729999 -224.59841347
2 3.77399999 138.22863007
1 5.56639999 2.85250399
0 10.31330001 5.07075799
Au nelec 60
Au ul
2 2.07069993 -0.90820301
2 5.28779984 -13.97286034
2 13.28610039 -78.04593658
2 38.22499847 -150.67013550
2 120.82949829 -433.79324341
1 415.27328491 -53.92461777
Au S
2 2.81620002 -45.11843872
2 3.12030005 109.24782562
2 4.16239977 -184.75865173
2 6.38819981 436.13348389
2 10.11999989 -356.46279907
2 17.04649925 411.84240723
1 50.50329971 31.95258903
0 39.28239822 6.79167795
Au P
2 2.41569996 -30.62415695
2 2.79209995 101.11966705
2 3.67700005 -210.51446533
2 5.37360001 435.37313843
2 8.36999989 -396.14450073
2 13.32330036 368.87313843
1 37.15980148 31.59367371
0 37.42219925 5.83880520
Au D
2 1.87390006 -34.10911942
2 2.11870003 100.58750153
2 2.69359994 -172.30566406
2 3.81640005 290.82238770
2 5.69740009 -292.96429443
2 8.62959957 275.67791748
1 19.68020058 30.37005806
0 25.98660088 7.86203289
Au F
2 1.43149996 40.06137466
2 1.65450001 -128.38630676
2 2.16300011 247.77139282
2 3.08719993 -342.54879761
2 4.65740013 359.27548218
2 6.90420008 -182.27494812
1 10.14780045 53.49130630
0 47.02579880 4.28036213
END
dft
xc b3lyp
mult 1
iterations 500
end
tddft
NROOTS 3
singlet
notriplet
maxiter 1000
END
task tddft energy
Best regards
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