[molpro-user] VSCF,VCI problems
Andy May
MayAJ1 at cardiff.ac.uk
Thu Apr 12 10:51:03 BST 2012
This is a bug in 2010.1 (it will be fixed in the next major release of
Molpro), but the following advice from Michael Neff works around the
problem:
The bug can be avoided using:
cpmcscf,grad,state
instead of:
cpmcscf,hess
which is in my opinion the better solution, since it avoids the
unnecessary calculation of the hessian.
Best wishes,
Andy
On 29/03/12 03:01, john Bob wrote:
> Dear Molpro Users:
> I am trying the VSCF method, but met a lot of problems.
> Input file :
> ======================
> memory,200,m
> file,1,CO2VSCF.int
> file,2,CO2VSCF.wfu
> basis=vtz
> geometry={
> C
> O1,C,1.3
> O2,C,1.3,O1,180.0
> }
> hf
> multi
> optg
> {frequencies,symm=auto
> print,low=50}
> label1
> {hf
> start,atden}
> {multi;
> cpmcscf,hess}
> surf,start1D=label1,dipole=1,sym=nosym,mpg=1
> vscf,pmp=2,dipole=1
> vci,pmp=3,dipole=1,version=1
> vci,pmp=3,dipole=1,version=2
> vci,pmp=3,dipole=1,version=3
> ==============================
> Results:
> ========================
> Calculating 2D coupling potential
> 2D: 4 2 Points: 16 Conv: 0.00123116 0.00122595
> 2D: 4 1 Points: 16 Conv: 0.00123116 0.00122595
> 2D: 3 2 Points: 16 Conv: 0.00129753 0.00130393
> 2D: 3 1 Points: 16 Conv: 0.00129753 0.00130393
> 2D: 2 1 Points: 36 Conv: 0.00014011 0.00014079
> More than 200 records on file 2
> ? Error
> ? Too many records
> ? The problem occurs in reservem
> ERROR EXIT
> CURRENT STACK: MAIN
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 22 24.04 500 610 701
> 702 900 950 970 1001 129 960
> VAR BASINP GEOM
> GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
> 1100 1400 1410
> 1200 1210 1080 1600 1650 1300 1700
> S T V
> H0 H01 AOSYM SMH MOLCAS ERIS OPER
> 1380 5000
> JKOP MCGRAD
> 2 200 2.63 700 1000 2100
> 2140 701 702 1001 2141 5300 5400
> GEOM BASIS RHF
> MCSCF GEOM GEOM BASIS MCSCF HESS FREQ
> 5450 2101 5301
> 5600 5650 5302 5303 5304 5305 5306
> NMOD RHF HESS
> SURF DIPOLE HESS HESS HESS HESS HESS
> 5307 5308 5309
> 5310 5311 5312 5313 5314 5315 5316
> HESS HESS HESS
> HESS HESS HESS HESS HESS HESS HESS
> 5317 5318 5319
> 5320 5321 5322 5323 5324 5325 5326
> HESS HESS HESS
> HESS HESS HESS HESS HESS HESS HESS
> 5327 5328 5329
> 5330 5331 5332 5333 5334 5335 5336
> HESS HESS HESS
> HESS HESS HESS HESS HESS HESS HESS
> 5337 5338 5339
> 5340 5341 5342 5343 5344 5345 5346
> =================================
> After I modified the "label 1 lines"
> label1
> {hf
> start,atden}
> {multi;
> cpmcscf,hess,save=5302.2}
> Resutls:
> ==========================
>
> Harmonic and 1D-anharmonic vibrational frequencies
> Mode Harmonic Diagonal Intens
> 4 B1u 2412.89 ******* 0.02
> 3 Ag 1348.48 1391.29 0.03
> 2 B3u 664.14 672.34 30.43
> 1 B2u 664.14 672.34 30.43
> ATTENTION: Wavefunction for mode 3 might be out of range.
> WARNING: Fit for potential of mode 4 causes problems.
> WARNING: Fit for potential of mode 3 causes problems.
> NOTICE: 1D Anharmonic value for mode 4 differs significantly from the
> harmonic value.
> Calculating 2D coupling potential
> Received signal 15 Terminated
> ERROR EXIT
> CURRENT STACK: CISLOW MAIN
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 21 31.58 500 610 701
> 702 900 950 970 1001 129 960
> VAR BASINP GEOM
> GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS
> 1100 1400 1410
> 1200 1210 1080 1600 1650 1300 1700
> S T V
> H0 H01 AOSYM SMH MOLCAS ERIS OPER
> 1380
> JKOP
> 2 65 3.35 500 610 700
> 1000 2100 2140 701 702 1001 2141
> VAR BASINP GEOM
> BASIS RHF MCSCF GEOM GEOM BASIS MCSCF
> 5300 5400
> 5450 2101 5301 5600 5650 5302
> 5303 5304
> HESS FREQ NMOD
> RHF HESS SURF DIPOLE HESS HESS HESS
> 5305 5306 5307
> 5308 5309 5310 5311 5312 5313 5314
> HESS HESS HESS
> HESS HESS HESS HESS HESS HESS HESS
> 5315 5316 5317
> 5318 5319 5320 5321 5322 5323 5324
> HESS HESS HESS
> HESS HESS HESS HESS HESS HESS HESS
> 5325 5326 5327
> 5328 5329 5330 5331 5332 5333 5334
> HESS HESS HESS
> HESS HESS HESS HESS HESS HESS HESS
> 5335 5336 5337
> 5338 5339 5340 5341 5342 5343 5344
> HESS HESS HESS
> HESS HESS HESS HESS HESS HESS HESS
> ======================
> Any suggestion is appreciated, Thanks
> Northwest University, Xi'an China
> Zhou bo
>
>
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