Download Turbomole USER`S MANUAL

74
2.4.2
CHAPTER 2. PREPARING YOUR INPUT FILE WITH DEFINE
Special adjustments
Adjustments described by the following menus are often better done directly in the
control file; have a look at the keywords in Chapter 12. For common calculations just start with the defaults, and change keywords directly in control if you
encounter problems with your calculation.
SCF options
ENTER SCF-OPTION TO BE MODIFIED
conv :
thi :
ints :
iter :
diis :
damp :
shift:
order:
fermi:
ACCURACY OF SCF-ENERGY
INTEGRAL STORAGE CRITERIA
INTEGRAL STORAGE ALLOCATION
MAXIMUM NUMBER OF ITERATIONS
DIIS CONVERGENCE ACCELERATION
OPTIONS FOR DAMPING
SHIFTING OF ORBITALS
ORDERING OF ORBITALS
THERMAL SMEARING OF OCC. NUMBERS
$scfconv
$thize $thime
$scfintunit
$scfiterlimit
$scfdiis
$scfdamp
$scforbitalshift
$scforbitalorder
$fermi
By the command $fermi you can switch on smearing of occupation numbers, and
thus automatically optimize occupations and spin.
Menu drv
The most important of the derivative menus is the first one which tells the programs
which derivatives to calculate. This is only necessary for special purposes and you
should better not change default options.
-----------------------------------------------------------------------derivative data groups ’$drvopt, $drvtol’
-----------------------------------------------------------------------option | status | description :
-----------------------------------------------------------------------crt
|
T
| CARTESIAN 1st derivatives
sec
|
T
| CARTESIAN 2nd derivatives
bas
|
F
| energy derivatives with respect to
|
| BASIS SET exponents/scaling factors/
|
| contraction coefficients
glb
|
F
| energy derivative with respect to
|
| a GLOBAL scaling factor
dip
|
T
| cartesian 1st derivatives of DIPOLE MOMENT
pol
|
T
| nuclear contribution to POLARIZABILITY
fa
|
F
| SPECTROSCOPIC ANALYSIS only
tol
0.100D-06 derivative integral cutoff
-----------------------------------------------------------------------use <opt> for enabling, -<opt> for disabling of logical switches
<&> will bring you back to GENERAL MENU without more changes
<RETURN> OR * OR q(uit) WILL TERMINATE THIS MENU