Timeline for Is it possible to do TD-DFT/6-31G+(d,p) calculations on a laptop?
Current License: CC BY-SA 4.0
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| Aug 5, 2020 at 10:36 | history | edited | Susi Lehtola | CC BY-SA 4.0 |
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| Aug 4, 2020 at 22:12 | history | edited | Nike Dattani - No Free Time |
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| Aug 4, 2020 at 16:04 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Aug 4, 2020 at 15:09 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Aug 4, 2020 at 14:06 | history | became hot network question | |||
| Aug 3, 2020 at 23:33 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Aug 3, 2020 at 23:26 | vote | accept | Protima Rani Paul | ||
| Aug 3, 2020 at 21:26 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Aug 3, 2020 at 21:25 | answer | added | Nike Dattani - No Free Time | timeline score: 11 | |
| Aug 3, 2020 at 16:41 | comment | added | Anyon | @TAR86 Max memory supported by that CPU is 32 GB. Now, it seems more likely a laptop with a fairly low end CPU would have say 16 GB or less, but at least there is a strict constraint here. | |
| Aug 3, 2020 at 15:50 | comment | added | Nike Dattani - No Free Time | +1. But the size of the basis set is less important than the number of atoms. 6-31+G(d,p) is not so big if you're doing TD-DFT on the Li$_2$ molecule. The issue here is that there's 46 atoms in their largest XYZ file (see this PDF). | |
| Aug 3, 2020 at 15:43 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Aug 3, 2020 at 15:29 | comment | added | TAR86 | The most important piece of information, the main memory, is missing. However, it would be possible to run a TDDFT calculation disk-based (don't know what Gaussian implements), as long as you can fit the matrix for the eigenvalue problem into memory. | |
| Aug 3, 2020 at 15:06 | history | edited | Thomas | CC BY-SA 4.0 |
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| Aug 3, 2020 at 12:48 | history | asked | Protima Rani Paul | CC BY-SA 4.0 |