<div>Dear Molpro Users:</div><div> </div><div>I am trying the VSCF method, but met a lot of problems. </div><div> </div><div>Input file :</div><div>======================</div><div>memory,200,m</div><div>file,1,CO2VSCF.int<br>
file,2,CO2VSCF.wfu</div><div>basis=vtz<br>geometry={<br> C<br> O1,C,1.3<br> O2,C,1.3,O1,180.0<br>}</div><div>hf<br>multi<br>optg<br>{frequencies,symm=auto<br>print,low=50}</div><div>label1<br>{hf<br>start,atden}<br>{multi;<br>
cpmcscf,hess}</div><div>surf,start1D=label1,dipole=1,sym=nosym,mpg=1<br>vscf,pmp=2,dipole=1<br>vci,pmp=3,dipole=1,version=1<br>vci,pmp=3,dipole=1,version=2<br>vci,pmp=3,dipole=1,version=3</div><div>==============================<br>
</div><div>Results:</div><div>========================</div><div> Calculating 2D coupling potential</div><div> 2D: 4 2 Points: 16 Conv: 0.00123116 0.00122595<br> 2D: 4 1 Points: 16 Conv: 0.00123116 0.00122595<br>
2D: 3 2 Points: 16 Conv: 0.00129753 0.00130393<br> 2D: 3 1 Points: 16 Conv: 0.00129753 0.00130393<br> 2D: 2 1 Points: 36 Conv: 0.00014011 0.00014079</div><div> More than 200 records on file 2<br>
? Error<br> ? Too many records<br> ? The problem occurs in reservem</div><div> ERROR EXIT<br> CURRENT STACK: MAIN</div><div><br> **********************************************************************************************************************************<br>
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br> 1 22 24.04 500 610 701 702 900 950 970 1001 129 960<br> VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS<br>
1100 1400 1410 1200 1210 1080 1600 1650 1300 1700<br> S T V H0 H01 AOSYM SMH MOLCAS ERIS OPER<br>
1380 5000<br> JKOP MCGRAD</div><div> 2 200 2.63 700 1000 2100 2140 701 702 1001 2141 5300 5400<br>
GEOM BASIS RHF MCSCF GEOM GEOM BASIS MCSCF HESS FREQ<br> 5450 2101 5301 5600 5650 5302 5303 5304 5305 5306<br>
NMOD RHF HESS SURF DIPOLE HESS HESS HESS HESS HESS<br> 5307 5308 5309 5310 5311 5312 5313 5314 5315 5316<br>
HESS HESS HESS HESS HESS HESS HESS HESS HESS HESS<br> 5317 5318 5319 5320 5321 5322 5323 5324 5325 5326<br>
HESS HESS HESS HESS HESS HESS HESS HESS HESS HESS<br> 5327 5328 5329 5330 5331 5332 5333 5334 5335 5336<br>
HESS HESS HESS HESS HESS HESS HESS HESS HESS HESS<br> 5337 5338 5339 5340 5341 5342 5343 5344 5345 5346<br>
=================================</div><div> </div><div> </div><div>After I modified the "label 1 lines"</div><div>label1<br>{hf<br>start,atden}<br>{multi;<br>cpmcscf,hess,save=5302.2}<br></div><div>Resutls:</div>
<div>==========================</div><div><br> Harmonic and 1D-anharmonic vibrational frequencies</div><div> Mode Harmonic Diagonal Intens</div><div> 4 B1u 2412.89 ******* 0.02<br> 3 Ag 1348.48 1391.29 0.03<br>
2 B3u 664.14 672.34 30.43<br> 1 B2u 664.14 672.34 30.43</div><div> ATTENTION: Wavefunction for mode 3 might be out of range.<br> WARNING: Fit for potential of mode 4 causes problems.<br>
WARNING: Fit for potential of mode 3 causes problems.<br> NOTICE: 1D Anharmonic value for mode 4 differs significantly from the harmonic value.</div><div> Calculating 2D coupling potential</div><div>Received signal 15 Terminated</div>
<div> ERROR EXIT<br> CURRENT STACK: CISLOW MAIN</div><div><br> **********************************************************************************************************************************<br> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES<br>
1 21 31.58 500 610 701 702 900 950 970 1001 129 960<br> VAR BASINP GEOM GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS<br>
1100 1400 1410 1200 1210 1080 1600 1650 1300 1700<br> S T V H0 H01 AOSYM SMH MOLCAS ERIS OPER<br>
1380<br> JKOP</div><div> 2 65 3.35 500 610 700 1000 2100 2140 701 702 1001 2141<br>
VAR BASINP GEOM BASIS RHF MCSCF GEOM GEOM BASIS MCSCF<br> 5300 5400 5450 2101 5301 5600 5650 5302 5303 5304<br>
HESS FREQ NMOD RHF HESS SURF DIPOLE HESS HESS HESS<br> 5305 5306 5307 5308 5309 5310 5311 5312 5313 5314<br>
HESS HESS HESS HESS HESS HESS HESS HESS HESS HESS<br> 5315 5316 5317 5318 5319 5320 5321 5322 5323 5324<br>
HESS HESS HESS HESS HESS HESS HESS HESS HESS HESS<br> 5325 5326 5327 5328 5329 5330 5331 5332 5333 5334<br>
HESS HESS HESS HESS HESS HESS HESS HESS HESS HESS<br> 5335 5336 5337 5338 5339 5340 5341 5342 5343 5344<br>
HESS HESS HESS HESS HESS HESS HESS HESS HESS HESS<br>======================</div><div> </div><div>Any suggestion is appreciated, Thanks</div><div>
</div><div> </div><div>Northwest University, Xi'an China</div><div> </div><div>Zhou bo</div><div> </div>