Document specifying the PCM solvent by name - #193
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pyscf/pyscf#3416 lets the PCM family take a solvent name, which sets both the static dielectric constant and the optical one. The user guide still only described assigning eps by hand, and never mentioned eps_optical at all, even though it is what the non-equilibrium solvation of excited states uses. Rewrite the PCM "Solvent parameters" section around the name-based API, covering the three places a name can be given, the case-insensitive matching and the recognized abbreviations, and what the two dielectric constants each control. Keep the manual eps route, which still works and still overrides the database. Also note in "Solvent for excited states" that the slow solvent uses eps_optical, so a solvent name is the right way to set those calculations up. Without one, eps_optical falls back to the value for water.
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Documentation for pyscf/pyscf#3416, as requested by @jeanwsr in that PR.
That change lets the PCM family take a solvent name, which assigns both the static dielectric constant
epsand the optical oneeps_optical. The user guide previously described only assigningepsby hand, and never mentionedeps_opticalat all, even though it is what the non-equilibrium solvation of excited states actually uses.Changes to
source/user/solvent.rstThe PCM Solvent parameters section is rewritten around the name-based API and now covers:
PCMconstructor, the.PCM()method of a mean-field object, and assignment towith_solvent.solventat any point;h2o,dmso,dmf,dma,thf,dcm,ccl4,chcl3,mecn,acn,meoh,etoh,et2o,ether);eps_opticalmatters only for excited states;eps_opticalfalls back to water and a warning is issued whenepsindicates a different solvent.The manual
epsroute is kept, since it still works and still overrides the database value.The Solvent for excited states section gains a short pointer noting that the slow solvent uses
eps_optical, so specifying the solvent by name is the right way to set up those calculations.The attribution of the parameters is also brought in line with the merged database: they come from the Minnesota Solvent Descriptor Database, except for the dielectric constant of water, which is the 78.3553 value from gaussian.com/scrf.
Checks
The two new internal cross references resolve against unique section titles, and
docutilsreports no warnings for the file beyond the pre-existing note about the_user_solventlabel being referenced from other pages.This should be merged after pyscf/pyscf#3416, since it documents behaviour that only exists there.