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ab_initio_multiple_spawning_dynamics [2023/03/29 05:42] – change apostrophe ' instead of ´ doll | ab_initio_multiple_spawning_dynamics [2023/04/04 13:50] – [Ab initio multiple spawning dynamics] doll | ||
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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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==== 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/ | <code - examples/ | ||
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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 '' |