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| general_program_structure [2025/08/28 12:30] – update spin+irrep doll | general_program_structure [2026/04/01 14:05] (current) – [Defining orbital subspaces (OCC,CLOSED,CORE,FROZEN)] doll |
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| This charge will be used in all energy calculations following this input. Note that ''SET'' is required, since ''CHARGE'' is a system variable (cf. section [[variables#system variables|system variables]]). | This charge will be used in all energy calculations following this input. Note that ''SET'' is required, since ''CHARGE'' is a system variable (cf. section [[variables#system variables|system variables]]). |
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| Although in principle each program unit requires a ''WF'' command, in practice it is seldom necessary to give it. The program remembers the information on the ''WF'' card, and so one might typically specify the information in an SCF calculation, but then not in subsequent MCSCF or CI calculations; this also applies across restarts. //nelec// defaults to the sum of the nuclear charges. Molpro attempts to find the ground state configuration from the Aufbau principle and sets //spin// and //irrep// correspondingy; thus in many cases, it is not necessary to specify a ''WF'' card at all. | Although in principle each program unit requires a ''WF'' command, in practice it is seldom necessary to give it. The program remembers the information on the ''WF'' card, and so one might typically specify the information in an SCF calculation, but then not in subsequent MCSCF or CI calculations; this also applies across restarts. //nelec// defaults to the sum of the nuclear charges. Molpro attempts to find the ground state configuration from the Aufbau principle and sets //spin// and //irrep// correspondingly; thus in many cases, it is not necessary to specify a ''WF'' card at all. |
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| If the ''WF'' directive is given outside an command input block, it is treated as global, i.e., the given values are used for all subsequent calculations. Setting the variables ''NELEC'', ''SPIN'', or ''SYMMETRY'', has the same effect giving these on a global ''WF'' directive. If the global ''WF'' directive is given after the variable definition, the values of the variables are replaced by the values given on the ''WF'' directive. Vice versa, if a variable definition follows a global ''WF'' directive, the new value of the variable is used in the following. Note that ''WF'' input cards in command blocks have preference over global ''WF'' directives or input variables. | If the ''WF'' directive is given outside an command input block, it is treated as global, i.e., the given values are used for all subsequent calculations. Setting the variables ''NELEC'', ''SPIN'', or ''SYMMETRY'', has the same effect giving these on a global ''WF'' directive. If the global ''WF'' directive is given after the variable definition, the values of the variables are replaced by the values given on the ''WF'' directive. Vice versa, if a variable definition follows a global ''WF'' directive, the new value of the variable is used in the following. Note that ''WF'' input cards in command blocks have preference over global ''WF'' directives or input variables. |
| cl_i$, and $cl_i \ge co_i$. It is assumed that these numbers refer to the first orbitals in each irrep. ''FROZEN'' only exists in the MCSCF program and denotes frozen core orbitals that are not optimized (note that in older Molpro versions frozen core orbitals were denoted ''CORE''). | cl_i$, and $cl_i \ge co_i$. It is assumed that these numbers refer to the first orbitals in each irrep. ''FROZEN'' only exists in the MCSCF program and denotes frozen core orbitals that are not optimized (note that in older Molpro versions frozen core orbitals were denoted ''CORE''). |
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| For ''CORE'' the following special input possibilities exists (only in the MRCI and Coupled-Cluster programs): | For ''CORE'' the following special input possibilities exist (also available as global CORE command): |
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| ''%%CORE,SMALL%%''\\ | ''%%CORE,SMALL%%''\\ |
| ''OCC'', ''CORE'' and ''CLOSED'' directives are generally required in each program module where they are relevant; however, the program remembers the most recently used values, and so the directives may be omitted if the orbital spaces are not to be changed from their previous values. Note that this information is also preserved across restarts. Note also, as with the ''WF'' information, sensible defaults are assumed for these orbital spaces. For full details, see the appropriate program description. | ''OCC'', ''CORE'' and ''CLOSED'' directives are generally required in each program module where they are relevant; however, the program remembers the most recently used values, and so the directives may be omitted if the orbital spaces are not to be changed from their previous values. Note that this information is also preserved across restarts. Note also, as with the ''WF'' information, sensible defaults are assumed for these orbital spaces. For full details, see the appropriate program description. |
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| The orbital spaces may also be defined outside command blocks, and then the directive is treated as global, i.e., it is used in all subsequent programs. Spaces specific to certain wavefunction types can be defined by specifiying the program name with a ''CONTEXT'' option, e.g., | The orbital spaces may also be defined outside command blocks, and then the directive is treated as global, i.e., it is used in all subsequent programs. Spaces specific to certain wavefunction types can be defined by specifying the program name with a ''CONTEXT'' option, e.g., |
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| ''%%OCC,4,2,1,CONTEXT=MULTI%%'' | ''%%OCC,4,2,1,CONTEXT=MULTI%%'' |
| ''DENSITY''[''%%,%%''[''RECORD='']//record//] [''%%,%%''[''TYPE='']//dentype//] [''%%,STATE[B]=%%''//stateb//] [''%%,SYM[B]=%%''//symb//] [''%%,SPIN[B]=%%''//spinb//] [''%%,MS2[B]=%%''//ms2b//] [''%%,STATEK=%%''//statek//] [''%%,SYMK=%%''//symk//] [''%%,SPINK=%%''//spink//] [''%%,MS2K=%%''//ms2k//] [''%%,[N]ELEC=%%''//nelec//] [''%%,SET=%%''//iset//] | ''DENSITY''[''%%,%%''[''RECORD='']//record//] [''%%,%%''[''TYPE='']//dentype//] [''%%,STATE[B]=%%''//stateb//] [''%%,SYM[B]=%%''//symb//] [''%%,SPIN[B]=%%''//spinb//] [''%%,MS2[B]=%%''//ms2b//] [''%%,STATEK=%%''//statek//] [''%%,SYMK=%%''//symk//] [''%%,SPINK=%%''//spink//] [''%%,MS2K=%%''//ms2k//] [''%%,[N]ELEC=%%''//nelec//] [''%%,SET=%%''//iset//] |
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| where the (optional) specifications can be used to select specific orbitals or densities, if several different orbital sets are stored in the same record. If a specification is not given, it is not checked and the last written set that fullfills all other criteria is used. The meaning of the individual specifications are as follows: | where the (optional) specifications can be used to select specific orbitals or densities, if several different orbital sets are stored in the same record. If a specification is not given, it is not checked and the last written set that fulfills all other criteria is used. The meaning of the individual specifications are as follows: |
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| * **//orbtype//** Orbital type. This can be one of\\ | * **//orbtype//** Orbital type. This can be one of\\ |
| * **''CISD''** calls closed-shell CISD program | * **''CISD''** calls closed-shell CISD program |
| * **''CCSD''** calls closed-shell coupled cluster program | * **''CCSD''** calls closed-shell coupled cluster program |
| * **''DCSD''** calls closed-shell distringusihable cluster program | * **''DCSD''** calls closed-shell distingusihable cluster program |
| * **''BCCD''** calls closed-shell Brueckner CCD program | * **''BCCD''** calls closed-shell Brueckner CCD program |
| * **''QCI'',''QCSID''** calls closed-shell quadratic configuration interaction program | * **''QCI'',''QCSID''** calls closed-shell quadratic configuration interaction program |