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| internally_contracted_multireference_coupled-cluster_theory [2023/01/30 10:50] – created koehn | internally_contracted_multireference_coupled-cluster_theory [2024/01/08 13:24] (current) – external edit 127.0.0.1 |
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| New ITF-based code in Molpro: | New ITF-based code in Molpro: |
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| J. A. Black, A. Waigum, K.R. Shamasundar, A. Köhn, submitted | J. A. Black, A. Waigum, R.G. Adam, K.R. Shamasundar, A. Köhn, [[https://dx.doi.org/10.1063/5.0143214|J. Chem. Phys.]] 158, 134801 (2023) |
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| All publications resulting from use of the corresponding methods must acknowledge the above. | All publications resulting from use of the corresponding methods must acknowledge the above. |
| * **''MAX_EN=''//value//** Highest order commutator included in the energy equations (default: 4) | * **''MAX_EN=''//value//** Highest order commutator included in the energy equations (default: 4) |
| * **''MAX_RES=''//value//** Highest order commutator included in the amplitude equations (default: 2) | * **''MAX_RES=''//value//** Highest order commutator included in the amplitude equations (default: 2) |
| * **''SELECT=''//value//** Confine commutator terms > 3 in amplitude equations to those from single reference CC (default: True) | * **''SELECT=''//value//** Confine cubic and quartic commutator terms in amplitude equations to those from single reference CC (default: True) |
| * **''RELAX=''//value//** Switch on reference relaxation (default: True) | * **''RELAX=''//value//** Switch on reference relaxation (default: True) |
| * **''MAXDIIS=''//value//** Maximum number of vectors for DIIS extrapolation (default: 6) | * **''MAXDIIS=''//value//** Maximum number of vectors for DIIS extrapolation (default: 6) |