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mycotheology
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I read that B3LYP is a hybrid functional which uses some HF method and some DFT method for its calculations. According to this page:
my professor told me that you can set the proportions of each method that the B3LYP uses yourself, so for example you can make it so it uses 70% HF and 30% DFT or 20% HF and 80% DFT etc. I'm trying to figure out how to do that. More specifically, I want to alter the proportion of the HF and slater functionals that B3LYP uses. According to this page: www.gaussian.com/g_tech/g_ur/k_dft.htm
the route section for the B3LYP method is as follows:
#P BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000)
I'm confused about what these 3 terms represent. If I wanted to increase the amount of HF that B3LYP uses, what would I change in that route section? In the Gaussian manual, they say that Gaussian can use any model of the form:
P2EXHF + P1(P4EXSlater + P3ΔExnon-local) + P6EClocal + P5ΔECnon-local
heres a screenshot of this section of the manual:
Anyone know how I can alter the amount of HF used by B3LYP by altering that route section?
my professor told me that you can set the proportions of each method that the B3LYP uses yourself, so for example you can make it so it uses 70% HF and 30% DFT or 20% HF and 80% DFT etc. I'm trying to figure out how to do that. More specifically, I want to alter the proportion of the HF and slater functionals that B3LYP uses. According to this page: www.gaussian.com/g_tech/g_ur/k_dft.htm
the route section for the B3LYP method is as follows:
#P BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000)
I'm confused about what these 3 terms represent. If I wanted to increase the amount of HF that B3LYP uses, what would I change in that route section? In the Gaussian manual, they say that Gaussian can use any model of the form:
P2EXHF + P1(P4EXSlater + P3ΔExnon-local) + P6EClocal + P5ΔECnon-local
heres a screenshot of this section of the manual:
Anyone know how I can alter the amount of HF used by B3LYP by altering that route section?
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