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85034144405
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Using GAUSSIAN 94 this option is available by choosing ROB3LYP as a keyword
-
Using GAUSSIAN 94 this option is available by choosing ROB3LYP as a keyword.
-
-
-
-
20
-
-
85034128670
-
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The version of the B3LYP functional used in GAUSSIAN 94 differs slightly from the original in that the semiempirical mixing parameters determined in ref 5 used a different correlation functional. This difference is described in the GAUSSIAN 94 User's Reference
-
The version of the B3LYP functional used in GAUSSIAN 94 differs slightly from the original in that the semiempirical mixing parameters determined in ref 5 used a different correlation functional. This difference is described in the GAUSSIAN 94 User's Reference.
-
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21
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85034136427
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note
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24 which uses the new parameters, and these are more accurate by comparison to experiment. However, vibrational frequencies are much more accurate with the older parameters. We therefore found it necessary to do geometry optimizations and single-point energy calculations at the minimum obtained with the newer parameters (from Spartan) and then a reoptimization and frequency determination using the older AMI parameters (from GAUSSIAN). This is an unfortunate complication in use of the AM I method for sulfur. If the above dual method is not done, the LLM results for sulfur-containing molecules deteriorate significantly.
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27
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Analytical gradients are available for (U)B3LYP in GAUSSIAN 94 but not for (RO)B3LYP
-
Analytical gradients are available for (U)B3LYP in GAUSSIAN 94 but not for (RO)B3LYP.
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