[molpro-user] VSCF,VCI problems
john Bob
bobjohn.lzu at gmail.com
Thu Mar 29 03:01:18 BST 2012
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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