Timeline for What tools can be used to estimate binding energies?
Current License: CC BY-SA 3.0
18 events
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| Apr 13, 2017 at 12:57 | history | edited | CommunityBot |
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| Feb 4, 2015 at 14:53 | vote | accept | Sparkler | ||
| Feb 4, 2015 at 13:13 | comment | added | LordStryker | @Sparkler - By dimer I mean a two-body system. Each monomer in the dimer do not have to be identical. | |
| Jan 30, 2015 at 18:46 | comment | added | Sparkler | Atomdroid is using UFF. Would that be as reliable as SCF for this purpose? | |
| Jan 30, 2015 at 16:45 | comment | added | Sparkler | No, not just dimers. Eventually I'm interested in binding energies of reactive dyes to cellulose, for example. | |
| Jan 30, 2015 at 16:41 | comment | added | LordStryker | @jjgoings He is, I'm just pointing that out for any future visitors. | |
| Jan 30, 2015 at 16:40 | comment | added | jjgoings | @LordStryker Oh, I thought the OP was talking about dimers. | |
| Jan 30, 2015 at 16:39 | comment | added | LordStryker | @jjgoings Cautionary note. The SAPT routines for anything greater than a dimer interaction is broken and shouldn't be used. 3-body and above methods are utterly wrong (last I checked). | |
| S Jan 30, 2015 at 16:38 | history | suggested | Sparkler | CC BY-SA 3.0 |
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| Jan 30, 2015 at 16:38 | comment | added | jjgoings | @LordStryker ...I like kcal/mol :/ | |
| Jan 30, 2015 at 16:38 | comment | added | jjgoings | For what it's worth, you may consider using SAPT to compute interaction/binding energies directly. It also allows for a physical decomposition of the nature of the interaction. PSI4 contains it, is free, and is apparently pretty fast. sirius.chem.vt.edu/psi4manual/4.0b5/sapt.html | |
| Jan 30, 2015 at 16:32 | review | Suggested edits | |||
| S Jan 30, 2015 at 16:38 | |||||
| Jan 30, 2015 at 16:29 | history | edited | LordStryker | CC BY-SA 3.0 |
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| Jan 30, 2015 at 16:29 | comment | added | LordStryker | Yes, as long as you are comparing energies that were all determined at the same level of theory (method/basis etc.). Be sure to convert Hartrees to kJ/mol (or kcal/mol if you're still stuck in the 1970s). Hartrees is unnecessary and inefficient when taking differences of energies (Hartrees are appropriate for absolute energies but absolute energies are completely inaccurate anyway). | |
| Jan 30, 2015 at 16:25 | comment | added | Sparkler | I'm looking at NWChem's sample input files. If I want to compare "binding energies" of various combinations, can I use the SCF method on two molecules separately and substract from the SCF value for the dimer? | |
| Jan 30, 2015 at 15:47 | history | edited | LordStryker | CC BY-SA 3.0 |
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| Jan 30, 2015 at 15:42 | history | edited | LordStryker | CC BY-SA 3.0 |
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| Jan 30, 2015 at 15:36 | history | answered | LordStryker | CC BY-SA 3.0 |