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test008.input 6.03 KiB
*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: CH2
* Basis: cc-pvtz inline
* Symmetry: C2v
* Features tested: SEW,SCF,RASSCF, CASVB
* Responsible person: B. O. Roos 041227
* Comments:Testing different options in CASVB 
*-------------------------------------------------------------------------------
 &SEWARD   &END
symmetry
x y
basis set
C.cc-pvtz.dunning.10s5p2d.4s3p2d. / inline
          6.   2
*S-type functions
   10    4
    8236.00000000
    1235.00000000
     280.80000000
      79.27000000
      25.59000000
       8.99700000
       3.31900000
       0.90590000
       0.36430000
       0.12850000
  0.00053100 -0.00011300  0.00000000  0.00000000
  0.00410800 -0.00087800  0.00000000  0.00000000
  0.02108700 -0.00454000  0.00000000  0.00000000
  0.08185300 -0.01813300  0.00000000  0.00000000
  0.23481700 -0.05576000  0.00000000  0.00000000
  0.43440100 -0.12689500  0.00000000  0.00000000
  0.34612900 -0.17035200  0.00000000  0.00000000
  0.03937800  0.14038200  1.00000000  0.00000000
 -0.00898300  0.59868400  0.00000000  0.00000000
  0.00238500  0.39538900  0.00000000  1.00000000
*P-type functions
    5    3
      18.71000000
       4.13300000
       1.20000000
       0.38270000
       0.12090000
  0.01403100  0.00000000  0.00000000
  0.08686600  0.00000000  0.00000000
  0.29021600  0.00000000  0.00000000
  0.50100800  1.00000000  0.00000000
  0.34340600  0.00000000  1.00000000
*D-type functions
    2    2
       1.09700000
       0.31800000
  1.00000000  0.00000000
  0.00000000  1.00000000
C 0.000000 0.000000 -0.190085345
end of basis
basis set
H.cc-pvtz.dunning.5s2p.3s2p. / inline
          1.   1
*S-type functions
    5    3
      33.87000000
       5.09500000
       1.15900000
       0.32580000
       0.10270000
  0.00606800  0.00000000  0.00000000
  0.04530800  0.00000000  0.00000000
  0.20282200  0.00000000  0.00000000
  0.50390300  1.00000000  0.00000000
  0.38342100  0.00000000  1.00000000
*P-type functions
    2    2
       1.40700000
       0.38800000
  1.00000000  0.00000000
  0.00000000  1.00000000
H 0.00000000 1.645045225 1.132564974
end of basis
end of input
*-------------------------------------------------------------------------------
 &SCF  &END
occupied
3 0 1 0
end of input
*-------------------------------------------------------------------------------
 &RASSCF  &END
inactive
1 0 0 0
ras2
3 1 2 0
nactel
6 0 0
symmetry
2
spin
3
lumorb
end of input
*-------------------------------------------------------------------------------
 &CASVB  &END
crit
energy
guess
aobasis
orb 1
 -0.00394020 -0.71976600 -0.05681390  0.23516610
 -0.58031700  0.03282640  0.12269980 -0.01141660
 -0.01341120  0.02300480  0.02366390 -0.02952710
 -0.05636440 -0.39547960  0.19651680  0.10142010
  0.03275530 -0.02278760  0.00989050 -0.00628660
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000  0.63756060
 -0.00530570 -0.14193620  0.03132920  0.04408610
  0.29550030 -0.19497290 -0.07650840 -0.02247550
  0.03796390 -0.01256100  0.00919260  0.00000000
  0.00000000  0.00000000  0.00000000
orb 2
  0.02059600 -0.13060010  0.03891300  0.03337090
 -0.03697890 -0.00806670 -0.08510060  0.01156470
 -0.00221900  0.00030440  0.00115070  0.00797210
  0.01413390 -1.09020770  0.09943740  0.32466810
  0.00384790  0.03050670 -0.00225680 -0.01602810
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000  0.22988640
 -0.03678790 -0.01703270 -0.00321170  0.00124920
  1.33902650 -0.08761300 -0.34755060 -0.00238550
 -0.03176820 -0.00489920 -0.01442220  0.00000000
  0.00000000  0.00000000  0.00000000
orb 3
 -0.00394020 -0.71976610 -0.05681390  0.23516610
 -0.58031700  0.03282640  0.12269980 -0.01141660
 -0.01341120  0.02300480  0.02366390 -0.02952710
 -0.05636440 -0.39547960  0.19651680  0.10142010
  0.03275530 -0.02278760  0.00989050 -0.00628660
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000 -0.63756060
  0.00530570  0.14193620 -0.03132920 -0.04408610
 -0.29550030  0.19497290  0.07650840  0.02247550
 -0.03796390  0.01256100 -0.00919260  0.00000000
  0.00000000  0.00000000  0.00000000
orb 4
  0.02059600 -0.13060010  0.03891300  0.03337090
 -0.03697890 -0.00806670 -0.08510060  0.01156470
 -0.00221900  0.00030440  0.00115070  0.00797210
  0.01413390 -1.09020770  0.09943740  0.32466810
  0.00384790  0.03050670 -0.00225680 -0.01602810
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000 -0.22988640
  0.03678790  0.01703270  0.00321170 -0.00124920
 -1.33902650  0.08761300  0.34755060  0.00238550
  0.03176820  0.00489920  0.01442220  0.00000000
  0.00000000  0.00000000  0.00000000
orb 5
 -0.00084600 -0.67879550  0.01061510 -0.11030940
  0.50592150 -0.00942700  0.05903430  0.00749290
  0.02412850 -0.00018550 -0.00472310 -0.00190090
  0.02217300 -0.15644130  0.08903020  0.14343740
  0.00316510  0.00495250  0.01220510  0.01639060
 -0.39327610 -0.03819740  0.02984340  0.03036680
  0.07564890 -0.00614280 -0.01103280  0.00000000
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000
orb 6
 -0.00084600 -0.67879550  0.01061510 -0.11030940
  0.50592150 -0.00942700  0.05903430  0.00749290
  0.02412850 -0.00018550 -0.00472310 -0.00190090
  0.02217300 -0.15644130  0.08903020  0.14343740
  0.00316510  0.00495250  0.01220510  0.01639060
  0.39327610  0.03819740 -0.02984340 -0.03036680
 -0.07564890  0.00614280  0.01103280  0.00000000
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000
endguess
optim
report
maxiter 2
optim
orbperm
1 3 5 2 4 6
endoptim
report
couple
rumer
optim
report
couple
serber
optim
report
couple
kotani
optim
report
crit
overlap
maxiter
50
optim
fixstruc
all
endoptim
report
optim
projcas
endoptim
report
optim
vbweights
all
ciweights
all
scorr
report
end of input
*-------------------------------------------------------------------------------