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GScanTemplate.gjf
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! !!!
!!! GAUSSIAN JOB TEMPLATE: !!!
!!! This file exists to serve two purposes: !!!
!!! 1) to be a starting point for any new jobs !!!
!!! 2) to serve as a template for the GJF maker I have in the works !!!
!!! To the extent reasonable sections will have documentation blocks !!!
!!! !!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Gaussian Job Notes:
!!! ! is the comment character
!!! Text is case-insensitive
!!! Short-names *may* be used for all options, but shouldn't be
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! !!
!! Job Header: !!
!! Specifies the options for the calculation and internal setup !!
!! !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! Link 0 Commands:
!! Locate and name scratch files
!! Not blank line terminated
!! All Link 0 commands start with %
!! http://gaussian.com/link0/
! Example:
!%Chk=check_point.chk ! set the checkpoint file
!%NProc=8 ! use 8 cores
!%Mem=1000MB ! requisition 1GB of memory
!! Options Section:
!! Specify desired calculation type, model chemistry, and other options
!! Blank line terminated
!! All options start with #
!! Option usage should be commented
!! Multiple options can be specified per line -- but don't
!! http://gaussian.com/keywords/
! Example:
!#P ! Extra logging
!#freq ! ? calculate the frequencies too ?
!#mp2/aug-cc-pvdz ! Level of theory
!#density=current ! Use the density from the specified level of theory
!#opt=verytight ! Tight optimization
!!
!! Description:
!! Attach a description to the job
!! Will be echoed in output but nothing more
!! Blank line terminated
! My thing
!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! !!
!! Molecule Specification: !!
!! Specifies the system of interest !!
!! http://gaussian.com/molspec/ !!
!! Blank lines should be escaped !!
!! !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!
!! Charge and Spin Line:
!! The first line of the molecule specification section specifies the
!! net electric charge (a signed integer) and the spin multiplicity
!! (usually a positive integer).
!! Thus, for a neutral molecule in a singlet state, the entry 0 1 is
!! appropriate.
!! For a radical anion, -1 2 would be used.
!! Multiple charge/spin pairs may/must be included for some calculation types.
!! Doesn't strictly need a comment' but it's not a bad idea
! Example:
!1 1 ! +1 charge in a singlet state
!!
!! Atom Block:
!! Classic ZMatrix format
!! Blank line terminated
!! All lines should have a comment after them with the atom number
!! If done by hand, lines should have an explanation in the comment
!! https://en.wikipedia.org/wiki/Z-matrix_(chemistry)
!
! Example:
!
! H ! 1: upper LHS H
! X 1 d1 ! 2: dummy atom center of LHS
! H 2 R1 1 90. ! 3: central H
! H 2 d1 3 90. 1 180. ! 4: lower LHS H -- set up this way to avoid 180 deg angles
! X 3 x5D 2 90. 1 0. ! 5: dummy to avoid 180 deg angle
! X 3 R2 5 90. 2 180. ! 6: dummy atom center of RHS
! H 6 d2 3 90. 5 90. ! 7: upper RHS H
! H 6 d2 3 90. 5 -90. ! 8: lower RHS H
!
!! Variables Block:
!! Collection of variables for the run
!! Blank line terminated
!
! Example:
!
! Variables:
! d1 .5
! d2 .5
! R1 1.0
! R2 1.0
!
!! Constants Block:
!! Collection of constants for the run
!! Blank line terminated
!
! Example
!
! Constants:
! x5D 10.0
!
!
!! Bond Block:
!! Classic ChemicalTable bond format
!! Blank line terminated
!! https://en.wikipedia.org/wiki/Chemical_table_file
!
! Example:
!
! 1 4 1
! 7 8 1