As far as PCM is "vacuum with modified properties", I assume that counterpoise should be calculated in traditional manner: 0) Dimer 1) Monomer A in geometry of dimer with atoms of MonomerB replaced by ghosts. 2) vice versa. In g16 there is simple keyword https://gaussian.com/counterpoise/
As far as PCM is "vacuum with modified properties", I assume that counterpoise should be calculated in traditional manner: 0) Dimer 1) Monomer A in geometry of dimer with atoms of MonomerB replaced by ghosts. 2) vice versa. In g16 there is simple keyword https://gaussian.com/counterpoise/
Hi how Can i use counterpoise Bsse with scrf=water?
Hi how Can i use counterpoise Bsse with scrf=water?
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Thank you so much
Thank you so much
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As far as PCM is "vacuum with modified properties", I assume that counterpoise should be calculated in traditional manner:
0) Dimer
1) Monomer A in geometry of dimer with atoms of MonomerB replaced by ghosts.
2) vice versa.
In g16 there is simple keyword https://gaussian.com/counterpoise/
As far as PCM is "vacuum with modified properties", I assume that counterpoise should be calculated in traditional manner:
0) Dimer
1) Monomer A in geometry of dimer with atoms of MonomerB replaced by ghosts.
2) vice versa.
In g16 there is simple keyword https://gaussian.com/counterpoise/
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The method is similar, as u computed for vacuum
The method is similar, as u computed for vacuum
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Chaima Basma Remougui Let me just cite previous answer: "Cannot be used with ONIOM or SCRF."
Chaima Basma Remougui Let me just cite previous answer: "Cannot be used with ONIOM or SCRF."
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"Cannot be used with ONIOM or SCRF. Counterpoise calculations cannot produce molecular orbitals"
"Cannot be used with ONIOM or SCRF. Counterpoise calculations cannot produce molecular orbitals"
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