[molpro-user] Problem in CASSCF Calculation
rudraditya sarkar
rudra.smgr at gmail.com
Mon Mar 19 10:08:08 CET 2018
Dear Molpro users,
I am trying to calculate a single point energy using CASSCF(12,12) level of
theory employing cc-pVTZ basis set. The calculation is performed within Cs
point group. To choose a proper active space I need to rotate some of the
molecular orbitals, which are mentioned in the input file. The format of
the input file is as follows:
_________________________________________________________________________________________________________________________________
***CAS(12,12)/cc-pVTZ CI geom opt
memory,700,m
file,2,cas12_cc-pVTZ_S0S1_SP-5.wfu
GEOMETRY={
34
SP CALCULATION CAS(12,12)
C -2.78644033 -0.43750559 1.25149519
C -3.42642899 -0.71421672 0.00000000
C -2.78644033 -0.43750559 -1.25149519
C -1.51903312 0.10365553 -1.27103623
C -1.51903312 0.10365553 1.27103623
C -0.64509626 0.51277265 -2.37175582
C 0.70710011 0.66601777 -2.14527629
C 1.40498705 0.11296403 -0.95556565
C 2.84510870 -0.23077535 -1.14731727
C 3.58653793 -0.44753433 0.00000000
C 2.84510870 -0.23077535 1.14731727
C 1.40498705 0.11296403 0.95556565
C 0.70710011 0.66601777 2.14527629
C -0.64509626 0.51277265 2.37175582
C -0.78893791 0.37254310 0.00000000
C 0.52785227 -0.50988821 0.00000000
C -0.42809614 1.89954743 0.00000000
C 0.40503997 -2.03530024 0.00000000
H -3.31245308 -0.64346190 2.21116995
H -3.31245308 -0.64346190 -2.21116995
H 3.30661854 -0.27207038 -2.15983452
H 3.30661854 -0.27207038 2.15983452
H -4.45112840 -1.15248560 0.00000000
H 4.67103446 -0.70355188 0.00000000
H -1.09192433 0.79581249 -3.35203342
H 1.33639440 1.09550606 -2.95762971
H 1.33639440 1.09550606 2.95762971
H -1.09192433 0.79581249 3.35203342
H 0.64332688 2.20169572 0.00000000
H -0.89055384 2.44471572 0.85440799
H -0.14840460 -2.38191733 -0.90135255
H 1.40235205 -2.53063665 0.00000000
H -0.89055384 2.44471572 -0.85440799
H -0.14840460 -2.38191733 0.90135255
}
basis={
!
! HYDROGEN (5s,2p,1d) -> [3s,2p,1d]
! HYDROGEN (5s,2p,1d) -> [3s,2p,1d]
s, H , 33.8700000, 5.0950000, 1.1590000, 0.3258000, 0.1027000
c, 1.3, 0.0060680, 0.0453080, 0.2028220
c, 4.4, 1
c, 5.5, 1
p, H , 1.4070000, 0.3880000
c, 1.1, 1
c, 2.2, 1
d, H , 1.0570000
c, 1.1, 1
! CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f]
! CARBON (10s,5p,2d,1f) -> [4s,3p,2d,1f]
s, C , 8236.0000000, 1235.0000000, 280.8000000, 79.2700000, 25.5900000,
8.9970000, 3.3190000, 0.3643000, 0.9059000, 0.1285000
c, 1.8, 0.0005310, 0.0041080, 0.0210870, 0.0818530, 0.2348170, 0.4344010,
0.3461290, -0.0089830
c, 1.8, -0.0001130, -0.0008780, -0.0045400, -0.0181330, -0.0557600,
-0.1268950, -0.1703520, 0.5986840
c, 9.9, 1
c, 10.10, 1
p, C , 18.7100000, 4.1330000, 1.2000000, 0.3827000, 0.1209000
c, 1.3, 0.0140310, 0.0868660, 0.2902160
c, 4.4, 1
c, 5.5, 1
d, C , 1.0970000, 0.3180000
c, 1.1, 1
c, 2.2, 1
f, C , 0.7610000
c, 1.1, 1
}
{rhf;wf,124,1,0}
{mcscf;occ,42,26
closed,36,20
wf,124,1,0
wf,124,2,0
rotate,40.1,45.1,0
rotate,41.1,48.1,0
rotate,26.2,27.2,0}
put,molden,cc-pVTZ_S0S1_SP-5.molden
_______________________________________________________________________________________________________________________________
After completion of the Hartree-Fock calculation I found the following
error in the MCSCF section:
________________________________________________________________________________________________________________________________
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J.
Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 56 ( 36 20 )
Number of active orbitals: 12 ( 6 6 )
Number of external orbitals: 696 ( 382 314 )
State symmetry 1
Number of electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 113456 (427088 determinants, 853776 intermediate
states)
State symmetry 2
Number of electrons: 12 Spin symmetry=Singlet Space symmetry=2
Number of states: 1
Number of CSFs: 113056 (426688 determinants, 853776 intermediate
states)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state
1.1)
ROTATION OF ORBITALS 40.1 45.1 90.00 DEGREES
ROTATION OF ORBITALS 41.1 48.1 90.00 DEGREES
ROTATION OF ORBITALS 26.2 27.2 90.00 DEGREES
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-01 (gradient) 0.25E-05 (energy) 0.10E-02
(step length)
Weight factors for state symmetry 1: 0.50000
Weight factors for state symmetry 2: 0.50000
Number of orbital rotations: 24544 ( 336 Core/Active 20032
Core/Virtual 0 Active/Active 4176 Active/Virtual)
Total number of variables: 878320
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
GRAD(0) GRAD(ORB) GRAD( ? Error
? 2-ext paging plus 3-ext ints not yet working (kintb)!
? The problem occurs in cckint
GLOBAL ERROR fehler on processor 0
__________________________________________________________________________________________________________________________________
I have tried the following calculation by increasing the memory also, but
it was failed.
Can you please help me to resolve the present problem with MOLPRO, I am
using MOLPRO version 2015.1.
Thanks in advance,
with regards,
Rudraditya.
--
*Dr. Rudraditya SarkarPost-doc Supervisor: Dr. Martial
Boggio-PasquaIRSAMCPaul Sabatier University III,
ToulouseFrancePh.DSupervisor: Prof. Susanta MahapatraSchool Of
ChemistryUniversity Of HyderabadGachibowli-500046
(Telangana)IndiaPh.No.+919959272807*
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