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Large difference between semicanonical & standard
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7 years 2 months ago #413
by Nike
Large difference between semicanonical & standard was created by Nike
Dear all,
The manual says "Iterative CC and CI methods are invariant to the choice of ROHF orbitals", but I have found a large difference for CISD, which doesn't involve (T), (Q), (P), or anything in parenthesis.
Oxygen atom aV8Z 366 functions
CISD -74.996 013 37 (Frozen-core Semicanonical)
CISD -74.996 035 45 (Frozen-core Standard)
Nitrogen atom aV8Z 366 functions
CISD -54.525 222 25 (Semicanonical)
CISD -54.525 259 92 (Standard)
I have attached a GENBAS along with all four output files (which include the inputs).
Actually it seems I can only add 3 attachments in one post, so I have only included the nitrogen atom
Am I doing something wrong, or have I found a bug, or am I interpreting the manual wrong?
With best wishes!
Nike
The manual says "Iterative CC and CI methods are invariant to the choice of ROHF orbitals", but I have found a large difference for CISD, which doesn't involve (T), (Q), (P), or anything in parenthesis.
Oxygen atom aV8Z 366 functions
CISD -74.996 013 37 (Frozen-core Semicanonical)
CISD -74.996 035 45 (Frozen-core Standard)
Nitrogen atom aV8Z 366 functions
CISD -54.525 222 25 (Semicanonical)
CISD -54.525 259 92 (Standard)
I have attached a GENBAS along with all four output files (which include the inputs).
Actually it seems I can only add 3 attachments in one post, so I have only included the nitrogen atom
Am I doing something wrong, or have I found a bug, or am I interpreting the manual wrong?
With best wishes!
Nike
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7 years 2 months ago #414
by Nike
Replied by Nike on topic Large difference between semicanonical & standard
Attachments for Oxygen added here:
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- Mihaly Kallay
7 years 2 months ago #415
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Large difference between semicanonical & standard
Dear Nike,
It is only true if all electrons are correlated. With frozen core the energies are slightly different since the frozen orbitals are not identical. I will correct the manual.
It is only true if all electrons are correlated. With frozen core the energies are slightly different since the frozen orbitals are not identical. I will correct the manual.
Best regards,
Mihaly Kallay
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