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open-shell_coupled_cluster_theories [2023/05/22 14:53] – [Open-shell coupled cluster theories] hesselmannopen-shell_coupled_cluster_theories [2024/01/08 13:24] (current) – external edit 127.0.0.1
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 <code> <code>
 uhf uhf
-uccsd|ucisd|ump2|ump3|ump4+uccsd|uccsd(t)|ucisd|ump2|ump3|ump4
 </code> </code>
  
-The spin-unrestricted coupled cluster code can also handle spin-restricted references, yet, by default the restricted open-shell coupled cluster code is executed when the previous SCF calculation was of RHF type. In order to force the execution of the unrestricted code one can set the option ''UHF_UCCSD=1'' to the ''UCCSD'' command. It should be noted, however, that there is little to choose between the two different codes performance wise.+The spin-unrestricted coupled cluster code can also handle spin-restricted references, yet, by default the restricted open-shell coupled cluster code is executed when the previous SCF calculation was of RHF type. In order to force the execution of the unrestricted code one can set the option ''UHF_UCCSD=1'' to the ''UCCSD'' command. It should be noted, however, that there is little to choose between the two different codes performance wise for RHF references.
  
 ==== Open-Shell Coupled cluster calculation on CN ==== ==== Open-Shell Coupled cluster calculation on CN ====