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| index [2023/05/25 19:57] – gopenmol obsolete may | index [2024/01/08 13:24] (current) – external edit 127.0.0.1 |
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| * **''ERASE''** [[file handling#ERASE|link]] | * **''ERASE''** [[file handling#ERASE|link]] |
| * **''EVSPEC''** [[Franck-Condon calculations#ELECTRONIC-VIBRATIONAL SPECTRA (EVSPEC)|link]] | * **''EVSPEC''** [[Franck-Condon calculations#ELECTRONIC-VIBRATIONAL SPECTRA (EVSPEC)|link]] |
| * **Ewald summation** [[many-body expansion#{\tt EWALD} directive|link]] | |
| * **Examples** [[introductory examples|link]] | * **Examples** [[introductory examples|link]] |
| * **''EXCHANGE''** [[the density functional program#exact exchange computation (EXCHANGE)|link]] | * **''EXCHANGE''** [[the density functional program#exact exchange computation (EXCHANGE)|link]] |
| * **''IF''** [[program control#IF statements|link]] | * **''IF''** [[program control#IF statements|link]] |
| * **IF blocks** [[program control#IF statements|link]] | * **IF blocks** [[program control#IF statements|link]] |
| * **IMC** [[many-body expansion#incremental Monte-Carlo|link]] | |
| * **Imported hamiltonian** [[integration#imported hamiltonian|link]] | * **Imported hamiltonian** [[integration#imported hamiltonian|link]] |
| * **''INACTIVE''** [[geometry optimization (OPTG)#defining inactive geometry parameters (INACTIVE)|link]] | * **''INACTIVE''** [[geometry optimization (OPTG)#defining inactive geometry parameters (INACTIVE)|link]] |
| * **''INCLUDE''** [[definition of Molpro input language#input format|link]] [[program control#including secondary input files (INCLUDE)|link]] | * **''INCLUDE''** [[definition of Molpro input language#input format|link]] [[program control#including secondary input files (INCLUDE)|link]] |
| * **Incremental Monte Carlo** [[many-body expansion#incremental Monte-Carlo|link]] | |
| * **Indexed Variables** [[variables#indexed Variables (Vectors)|link]] | * **Indexed Variables** [[variables#indexed Variables (Vectors)|link]] |
| * **''INDIVIDUAL''** [[properties and expectation values#populations of basis functions (INDIVIDUAL)|link]] | * **''INDIVIDUAL''** [[properties and expectation values#populations of basis functions (INDIVIDUAL)|link]] |
| * **LT-DF-LCC2** [[local methods for excited states|link]] | * **LT-DF-LCC2** [[local methods for excited states|link]] |
| * **Macros in string variables** [[variables#macro definitions using string variables|link]] | * **Macros in string variables** [[variables#macro definitions using string variables|link]] |
| * **Many-body expansion** [[many-body expansion|link]] | |
| * **''MASS''** [[molecular geometry#redefining and printing atomic masses|link]] | * **''MASS''** [[molecular geometry#redefining and printing atomic masses|link]] |
| * **Mass-velocity** [[properties and expectation values#relativistic corrections|link]] | * **Mass-velocity** [[properties and expectation values#relativistic corrections|link]] |
| * **''MAXDAV''** [[the MRCI program#restricting numbers of expansion vectors|link]] | * **''MAXDAV''** [[the MRCI program#restricting numbers of expansion vectors|link]] |
| * **''MAXITER''** [[the SCF program#maximum number of iterations|link]] [[the MCSCF program MULTI#maximum number of iterations|link]] [[the VB program CASVB#number of iterations|link]] [[the MRCI program#maximum number of iterations|link]] | * **''MAXITER''** [[the SCF program#maximum number of iterations|link]] [[the MCSCF program MULTI#maximum number of iterations|link]] [[the VB program CASVB#number of iterations|link]] [[the MRCI program#maximum number of iterations|link]] |
| * **MBE** [[many-body expansion|link]] | |
| * **MCSCF** [[the MCSCF program MULTI|link]] | * **MCSCF** [[the MCSCF program MULTI|link]] |
| * **''MCSCF''** [[the MCSCF program MULTI#structure of the input|link]] [[energy gradients#MCSCF gradients (MCSCF)|link]] | * **''MCSCF''** [[the MCSCF program MULTI#structure of the input|link]] [[energy gradients#MCSCF gradients (MCSCF)|link]] |