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ab_initio_multiple_spawning_dynamics [2023/03/29 05:20] – have the apostrophe which works with Molpro ' instead of ´ doll | ab_initio_multiple_spawning_dynamics [2024/02/14 10:54] (current) – external edit 127.0.0.1 | ||
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- | ====== Ab initio multiple spawning dynamics ====== | + | ====== Ab initio multiple spawning dynamics |
//AIMS// is a multi-state first-principles dynamics program written by\\ | //AIMS// is a multi-state first-principles dynamics program written by\\ | ||
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==== Control.dat ==== | ==== Control.dat ==== | ||
- | Control.dat is a fortran NAMELIST file storing the main parameters (in au) of an AIMS simulation. At the end of the file, one can optionally specify user-defined atom types (see below). | + | Control.dat is a fortran NAMELIST file storing the main parameters (in au) of an AIMS simulation. At the end of the file, one can optionally specify user-defined atom types (see below). Also time steps are in au, 1 au = 0.0241888 femtoseconds. |
^ Initialization | ^ Initialization | ||
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|'' | |'' | ||
- | ^ Output | + | ^ Output |
^Parameter | ^Parameter | ||
|Common parameters: | |Common parameters: | ||
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Geometry.dat contains the molecular geometry that will be used in the generation of initial conditions. Optionally, the momenta can also be specified, which is useful if\\ | Geometry.dat contains the molecular geometry that will be used in the generation of initial conditions. Optionally, the momenta can also be specified, which is useful if\\ | ||
- | '' | + | '' |
'' | '' | ||
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==== FrequenciesMP.dat ==== | ==== FrequenciesMP.dat ==== | ||
- | FrequenciesMP.dat contains the normal-mode frequencies and displacements of the molecule in its initial geometry and electronic state (usually the ground state). This information is used in the generation of initial conditions. If '' | + | FrequenciesMP.dat contains the normal-mode frequencies and displacements of the molecule in its initial geometry and electronic state (usually the ground state). This information is used in the generation of initial conditions. If '' |
- | <code - examples/FrequenciesMP.dat> | + | <code - FrequenciesMP.dat> |
6 | 6 | ||
1 A 2 A 3 A 4 A 5 A | 1 A 2 A 3 A 4 A 5 A | ||
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1) The first step is to create a molpro input deck that controls how the CASSCF electronic structure calculations are performed. AIMS requires a fairly complicated structure to the molpro deck and it is highly recommended that you use the ethylene CASSCF example as a starting point (section [[ab initio multiple spawning dynamics# | 1) The first step is to create a molpro input deck that controls how the CASSCF electronic structure calculations are performed. AIMS requires a fairly complicated structure to the molpro deck and it is highly recommended that you use the ethylene CASSCF example as a starting point (section [[ab initio multiple spawning dynamics# | ||
- | 2) Next, the initial conditions should be defined. This involves providing an initial geometry in Geometry.dat (section [[ab initio multiple spawning dynamics# | + | 2) Next, the initial conditions should be defined. This involves providing an initial geometry in Geometry.dat (section [[ab initio multiple spawning dynamics# |
3) The AIMS calculation is then initiated by running molpro on the input deck, in the usual fashion. In order to sample different initial conditions, multiple AIMS simulations should be run with different values of the random number seed '' | 3) The AIMS calculation is then initiated by running molpro on the input deck, in the usual fashion. In order to sample different initial conditions, multiple AIMS simulations should be run with different values of the random number seed '' |