bsse calculation problem:


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Forum Vet
This is what I would use

start test

charge 0

geometry noautoz units angstroms
  C     2.76999998    -1.77699995    -0.00200000
  N     2.15799999    -0.99400002     0.00000000
  C     0.40300000     0.28000000     0.00000000
  N     1.49800003     1.12500000    -0.00100000
  C     2.50399995     0.33199999    -0.00000000
  H     3.52999997     0.63800001    -0.00100000
  N    -1.79499996    -0.53700000    -0.00100000
  C    -1.26600003    -1.75500000    -0.00000000
  H    -1.97800004    -2.55999994     0.00000000
  N     0.00000000    -2.10100007     0.00000000
  C     0.79699999    -1.03900003    -0.00000000
  C    -0.97899997     0.50999999     0.00000000
  N    -1.50199997     1.74399996    -0.00000000
  H    -0.91399997     2.54399991     0.00000000
  H    -2.48900008     1.85300004     0.00100000
  C     1.55900002    -5.33099985    -3.37599993
  N     1.41600001    -4.34700012    -3.40899992
  C     0.52899998    -2.36800003    -3.40700006
  N     1.88900006    -2.18600011    -3.58100009
  C     2.36700010    -3.37500000    -3.57500005
  H     3.40300012    -3.62299991    -3.68700004
  N    -1.76800001    -1.97500002    -3.15199995
  C    -1.91100001    -3.29299998    -3.06500006
  H    -2.92100000    -3.63299990    -2.92499995
  N    -0.98900002    -4.22499990    -3.12599993
  C     0.22000000    -3.70600009    -3.29900002
  C    -0.54900002    -1.47899997    -3.32399988
  N    -0.39399999    -0.15099999    -3.41400003
  H     0.50599998     0.24699999    -3.54299998
  H    -1.19200003     0.43700001    -3.34800005
end

basis noprint
 H library 6-31g*
 C library 6-31g*
 N library 6-31g*
 O library 6-31g*
bqH library H 6-31g*
bqC library C 6-31g*
bqN library N 6-31g*
bqO library O 6-31g*
bq* library * 6-31G*
end

scf
  thresh 1.e-10
  maxiter 2000
end

bsse
 mon first 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
 mult 2
 mon second 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
 mult 2 
end

task scf energy