Download Turbomole USER`S MANUAL

INDEX
$ufftopology, 174, 176
$uhf, 172, 194
$uhfmo alpha, 132, 170, 190, 194
$uhfmo beta, 132, 170, 190, 194
$userdefined bonds, 170
$vdw fit, 231
$velocity gauge, 207
%add control commands, 39
%charge, 39
%coord, 38
%method, 34
basis set choice, 35
ENRGY, 34
FORCE, 34
GEOMY, 34
GRADI, 34
level of calculation, 34
properties, 34
run options, 35
general, 35
SCF, 36
structure optimization, 37
%scan, 39
%title, 39
&, 41
plt, 235
_
289
Cbasopt, 22
cc1sd..., 150
cc1td-, 149
cc1td-cc2-gs-1a1-001, 150
cc1td-cc2-xs-3a2-001, 150
CC2, 20
RI-, 211
CCL0--m-ss-xxx, 147
CCLE0-s--m-xxx, 143
CCME0-s--m-xxx, 151
CCNE0-s--m-xxx, 148
CCRE0-s--m-xxx, 143
CCS
RI-, 211
Cgnce, 22
CIS, 20
RI-, 211
CIS(D), 20
RI-, 211
conjugate gradients, 92
control, 20, 26, 27, 41, 43, 58, 61, 65,
90, 125, 151, 153, 160
control.initial, 107
converged, 88, 108
Convgrep, 22
coord, 26
coord.initial, 107
Cosmo, 22, 165–167, 199–202
keywords, 199
Cosmoprep, 22, 201
counterpoise calculation, 58
CP-corrections, 106
CPHF, 157
Actual, 22
actual step
dscf, 170
ADC(2)
RI-, 211
analysis of normal modes
internal coordinate, 155
Aoforce, 13, 21, 23, 29, 30, 38, 71, 73, Define, 20, 23, 24, 26–28, 30, 33, 35,
78, 91, 94, 100, 154–156, 203,
41–43, 45–50, 53, 58–61, 63–65,
224, 225
68, 74, 76, 79, 81, 82, 85, 86, 89,
90, 96, 97, 99, 106, 107, 110, 111,
keywords, 202
123, 130, 133, 137, 156, 160, 169,
B-matrix, 49, 50
170, 172, 190, 193, 195–197, 205,
babel, 26
220, 247
Bend, 22
degrees of freedom, 49
Boys localization, 235
dens, 150
bsse out, 107
DIIS, 92, 219
bsse out.initial, 107
Dist, 23
bsseenergy, 106
dos a+b, 233