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手册看到了这个命令，想请教下，这个的default是关闭的是吗？
因为手册看到了一句话“This can be requested for any of the basis sets using either the overlap or the Coulomb metric.” 也就是需要指定才打开这个选项？
手册给了示例，如下。只需要完整的copy到输入文件就可以是吗？需要修改啥吗？
%basis
PCDTrimBas Overlap # Trim the orbital basis in the overlap metric
PCDTrimAuxJ Coulomb # Trim the AuxJ basis in the Coulomb metric
PCDTrimAuxJK Coulomb # Trim the AuxJK basis in the Coulomb metric
PCDTrimAuxC Coulomb # Trim the AuxC basis in the Coulomb metric
PCDThresh -1 # Threshold for the PCD: chosen automatically if <0
end |
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发表于 Post on 2023-10-17 16:51:28