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How to run GRRM with TURBOMOLE

How to run GRRM with TURBOMOLE

If you have TURBOMOLE quantum chemical program package, you can use it instead of Gaussian.

You need to prepare a GRRM input file XXX.com and TURBOMOLE input files generated by "define" command, i.e., control, basis, (auxbasis), etc. GRRM17 program generates a coord file and uses these input files as template on demand and then calls TURBOMOLE.

Cautions when using "define" command:

  • The order of atoms in coord should be same as XXX.com.
  • DO NOT use "ired" option (GRRM17 program uses the Cartesian coordinates).
  • Use "C1" symmetry (no symmetries). If you specify a higer symmetry, GRRM17 program will fail.

A sample GRRM input file for a MIN calculation of water molecule is:

[h2o_min.com]

%link=turbomole
# MIN
 
0 1
 O   0.000000000000   0.000000000000   0.000000000000
 H   1.000000000000   0.000000000000   0.000000000000
 H   0.000000000000   1.000000000000   0.000000000000
Options
NoFC
TmoleProc=2
TmoleInpB
ridft
rdgrad
END
 

NOTE THAT [Charge] and [Spin multiplicity] in the GRRM input file (XXX.com) are not used in the TURBOMOLE program (however, you cannot omit the line from the GRRM input). Therefore, please set appropriate parameters in the TURBOMOLE input files with "define" command.

NOTE THAT in a TURBONOLE calculation, the default route is dscf, grad and aoforce (or ridft, rdgrad and aoforce). If you want to use other command, please use "TmoleInpB" option.

NOTE THAT if you want to use mos file as an initial guess, please use MO GUESS option. In the case of unrestricted calculation (alpha and beta files are used), beta file must be renamed mmm.ooo_b.

GRRM with TURBOMOLE does not work in a crossing point (MECI or MESX) calculation yet.

Our tests were made with the TURBOMOLE6.3.1 and TURBOMOLE7.0.1.

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Updated At:July 1, 2019, 12:26 a.m.

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