3.3.2. Environment and EMIL Commands

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

MOLCAS
Molcas home directory.
MOLCAS_MEM
Memory definition in Mb. Default 1024.
MOLCAS_PRINT
Printing level: 2 Normal, 3 Verbose
MOLCAS_PROJECT
Name used for the project/files.
MOLCAS_WORKDIR
Scratch directory for intermediate files.
>> Do While
Start of a loop in an input file for geometry optimization with conditional termination.
>> Foreach
Start of a loop in an input file over a number of items.
>> EndDo
End of a loop in an input file.
>> If ( condition )
Start of If block.
>> EndIf
End of If block.
>> Label Mark
Setting the label “Mark” in the input.
>> Goto Mark
Forward jump to the label “Mark” skipping that part of the input.