I want to do calculations on systems with photoinduced electron transfer, and I've read that the Coloumb Attenuating Method is a modification of the functionals that makes calculations including long-range electron transfer more accurate. Unfortunately I can't seem to find CAM in Gaussian. Is there some other software I should look at?
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7$\begingroup$ CAM-B3LYP is implemented in Gaussian. Please look again. $\endgroup$– pH13 - Yet another PhilippJan 29, 2016 at 15:25
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8$\begingroup$ CAM-B3LYP is also implemented in ORCA (free, but for non-commercial use only). $\endgroup$– hBy2PyJan 29, 2016 at 15:34
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2$\begingroup$ It seems I have an old version of the Gaussview program I use to generate my input files. I will just have to write the input file manually instead. $\endgroup$– nordmarjJan 29, 2016 at 15:53
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2 Answers
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CAM-B3LYP is present in Gaussian, Q-Chem, GAMESS, NWChem, ORCA, DALTON, DIRAC, and perhaps other major software packages, either as cam-b3lyp or camb3lyp, however keywords are entered.
Notably it isn't available in TURBOMOLE as of version 7.1.
answered Jan 29, 2016 at 15:56
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2$\begingroup$ It should be noted, that no DFT calculation is good without calibration. $\endgroup$– Martin - マーチン ♦Jan 29, 2016 at 15:58
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2$\begingroup$ Of course. Additionally, there are better long-range-corrected functionals than CAM-B3LYP (at least in theory), but that's a topic for another thread. $\endgroup$ Jan 29, 2016 at 16:07
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Not all of QM program use adirect keyword of functional. Some of them you've to mix an ingredient of % functional, says in NWCHem. In that, you aint use keyword 'cam-b3lyp' directly, you need the combination of keywords like
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
answered Jan 21, 2017 at 8:11