QChem

Q-Chem is a commercial quantum chemistry package available for use in our group.

Fragment Guesses with multiple bases

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To uses basis set projection and fragment guesses you have to run the smaller basis set calculation with fragments first, and then read this into a second calculation which does the projection

 $molecule
    0 1
 --
 0 1
    H       0.000000    -0.115747     1.133769
    H       0.000000     1.109931    -0.113383
    O       0.000000     0.005817    -0.020386
 --
 0 1
    He      10000   0 0
 $end
 $rem
    JOBTYPE              sp
    EXCHANGE             b3lyp
    BASIS                cc-pVDZ
    scf_guess fragmo
    CORRELATION          none
    SYMMETRY             false
    SYM_IGNORE           true
 $end
 @@@
 $molecule
 read
 $end
 $rem
    scf_guess read
    JOBTYPE              sp
    EXCHANGE             b3lyp
    BASIS                cc-pVTZ
    BASIS2                cc-pVDZ
    CORRELATION          none
    MAX_SCF_CYCLES       600
    SYMMETRY             false
    SYM_IGNORE           true
    basisprojtype ovprojection
 $end