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MOLCAS manual:

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4.2 Environment and EMIL Commands

The following are basic and most common commands for the MOLCAS environment variables and input language (EMIL):

VariablePurpose
MOLCASMOLCAS home directory.
MOLCAS_MEMMemory definition in Mb. Default 1024.
MOLCAS_PRINTPrinting level: 2 Normal, 3 Verbose
MOLCAS_PROJECTName used for the project/files.
MOLCAS_WORKDIRScratch directory for intermediate files.
CommandPurpose
»Do WhileStart of a loop in an input file for geometry optimization with conditional termination.
»ForeachStart of a loop in an input file over a number of items.
»EndDoEnd of a loop in an input file.
»If ( condition )Start of If block.
»EndIfEnd of If block.
»Label MarkSetting the label "Mark" in the input.
»Goto MarkForward jump to the label "Mark" skipping that part of the input.


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Next: 4.3 GATEWAY - Definition Up: 4. Program Based Tutorials Previous: 4.1 8.1 Flowchart