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Options

Given a shell the usage is:
nohup jobbsse &
This command invokes cp-correction, and, if needed structure optimization using the default program statpt. Note, that the program needs to know which calculation is being done. Structure optimizations using program relax can be performed using -relax flag:
nohup jobbsse -opt -relax &
nohup means that the command is immune to hangups, logouts, and quits. & runs a background command. jobbsse accepts the following arguments controlling the level of calculation, convergence criteria and many more (for example nohup jobex -gcart 4 &):
-energy integer
converge total energy up to
10(- < integer > ) Hartree (default: 6)
-gcart integer
converge maximum norm of cartesian gradient up to
10(- < integer > ) atomic units (default: 3)
-c integer
perform up to integer cycles (default: 100)
-gradient
calculate the gradient as well
-opt
optimise the structure
-relax
use the relax program for force relaxation
-level level
define the optimization level, level=scf, dft, mp2, or cc2 (default is scf). Note that the program needs this input! If the level is DFT, the grid will be automatically set to m4.
-ri
use RI modules ridft and rdgrad (fast Coulomb approximation) instead of dscf and grad as well as rimp2 instead of mpgrad
-l <path>
employ programs from directory SPMlt;path>;
-mem integer
Is able to control the memory from outside define Note that if you did not define any memory, it is automatically set to 1 GB
-trimer
calculates, in case we have a trimer:
Energy = ABC - AB(C) + AB - AC(B) + AC - BC(A) + BC
rather than
Energy = ABC - A(BC) + A - B(AC) + B - C(AB) + C
(note that the first term neglects the BSSE in the dimer)
-setup
Interrupt calculation after the initial setup step to check and possibly correct the control files for the fragments and the supermolecule. To continue, start jobbsse without the -setup option.
-help
shows a short description of the commands above


next up previous contents index
Next: Output Up: Counterpoise-Corrections using the JOBBSSE Previous: Counterpoise-Corrections using the JOBBSSE   Contents   Index
TURBOMOLE M