Input file

[MR.Chem]

Hello, everyone,
      Can some expert explain this part for me 
 
&CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 1 1
     CHARGE 0
     MULTIPLICITY 1
    &END

I am trying to use BSSE, but can not find too much information about it in 
CP2K. the manual is useless. Thank you very much!!!!!!!

-Chem
On Tuesday, November 6, 2012 2:34:11 AM UTC-6, satya wrote:
>
> Sorry I forgot to attach input files. 
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &BSSE
>     &FRAGMENT
>       LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 
> 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 
> 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 
> 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 
> 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 
> 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 
> 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 
> 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 
> 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 
> 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 
> 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 
> 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 
> 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 
> 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 
> 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 
> 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 
> 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 
> 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 
> 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 
> 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 
> 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 
> 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 
> 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 
>     &END FRAGMENT
>    &FRAGMENT
>       LIST 457 458 459
>     &END FRAGMENT
>     &CONFIGURATION
>      GLB_CONF 1 1
>      SUB_CONF 1 1
>      CHARGE 0
>      MULTIPLICITY 1
>     &END
>
>   &CONFIGURATION
>      GLB_CONF 1 0
>      SUB_CONF 1 0
>      CHARGE 0
>      MULTIPLICITY 1
>    &END
>
>    &CONFIGURATION
>      GLB_CONF 0 1
>      SUB_CONF 0 1
>      CHARGE 0
>      MULTIPLICITY 1
>    &END
>    &CONFIGURATION
>      GLB_CONF 1 1
>      SUB_CONF 1 0
>      CHARGE 0
>      MULTIPLICITY 1
>    &END
>    &CONFIGURATION
>      GLB_CONF 1 1
>      SUB_CONF 0 1
>      CHARGE 0 
>      MULTIPLICITY 1
>    &END
>   &END BSSE
>
>   &DFT
>     BASIS_SET_FILE_NAME /home/satya/basis/BASIS_MOLOPT
>     POTENTIAL_FILE_NAME /home/satya/basis/POTENTIAL
>     CHARGE = 0
>     &MGRID
>       CUTOFF 280
>       NGRIDS 5
>       REL_CUTOFF 40 
>     &END MGRID
>     &QS
>       METHOD GPW
>       EPS_DEFAULT 1.0E-10 
>     &END QS
>     &SCF
> #    SCF_GUESS RESTART  
>       EPS_SCF 1.0E-7
>       MAX_SCF 500
>       &OT 
>        MINIMIZER CG  
>        PRECONDITIONER FULL_ALL
>        ENERGY_GAP 0.001
>       &END OT
>       &OUTER_SCF
>        EPS_SCF 1E-7
>        MAX_SCF 500
>       &END OUTER_SCF     
>     &END SCF
>     &XC
>      &XC_FUNCTIONAL BLYP
>       &END XC_FUNCTIONAL
>        &vdW_POTENTIAL
>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>          TYPE DFTD3
>          REFERENCE_FUNCTIONAL BLYP
>          PARAMETER_FILE_NAME dftd3.dat
>         &END PAIR_POTENTIAL
>        &END vdW_POTENTIAL
>       &END XC
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       ABC 30.41 30.41 13.1
>       ALPHA_BETA_GAMMA 90.0  90.  120.0  
>     &END CELL
>
>     &COORD
>      @INCLUDE final_coor.xyz
>     &END COORD
>
>     &KIND H_ghost
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       GHOST
>     &END KIND
>     &KIND C_ghost
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       GHOST
>     &END KIND
>     &KIND N_ghost
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       GHOST
>     &END KIND
>     &KIND O_ghost 
>       BASIS_SET  DZVP-MOLOPT-SR-GTH
>       GHOST
>     &END KIND
>
>     &KIND H
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-BLYP-q1
>     &END KIND
>     &KIND C
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-BLYP-q4
>     &END KIND
>     &KIND N
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-BLYP-q5
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-BLYP-q6
>     &END KIND
>   &END SUBSYS
>
> &END FORCE_EVAL
>
> &GLOBAL
>   PROJECT cof3_co2 
>   RUN_TYPE BSSE
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
>
>
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