Problems with RASSCF for Anthraquinone?

Posted by Francesco Aquilante on March 27, 2001 at 13:23:30:

I've found difficulties in running rasscf module
for a CAS(4,4) scf calculation of first two
B2u-singlet states of AQ. It stops immediately
without any message, both alone and in a STRUCTURE run. Could it be a memory allocation problem?
For instance, the analogous calculations on smaller
systems (e.g. H2NO) give normal running and a complete
HF-SCF on AQ gives good results.

THANKS FOR HELP
REGARDS

Follow the complete input and part of the script file

&STRUCTURE &END
Method rasscf
END OF INPUT

&SEWARD &END
Title
Anthraquinone D2h geometry
Symmetry
x y z
Basis set
O.6-31G*..10s4p1d.3s2p1d.
O7 0.000000 0.000000 2.695308 /Angstrom
End of basis
Basis set
C.6-31G*..10s4p1d.3s2p1d.
C1 0.000000 3.681834 0.698032 /Angstrom
C2 0.000000 2.480954 1.395300 /Angstrom
C3 0.000000 1.270170 0.702231 /Angstrom
C4 0.000000 0.000000 1.474254 /Angstrom
End of basis
Basis set
H.6-31G*..4s.2s.
H1 0.000000 4.623141 1.240694 /Angstrom
H2 0.000000 2.451863 2.480651 /Angstrom
End of basis
END OF INPUT

&SCF &END
Title
Anthraquinone D2h geometry
*The symmetries are ag b3u b2u b1g b1u b2g b3g au
Occupied
14 3 11 2 12 2 9 1
*convergence thresholds
*Ethr Dthr Fthr DLTNthr
Thresholds
0.5D-9 0.5D-6 0.5D-6 0.5D-4
ITERATIONS
50
End of input

&RASSCF &END
Title
AQ D2h geometry CAS(4,4) 1B2u
Spin
1
Symmetry
3
nActEl
4 0 0
Inactive
14 3 9 2 12 2 9 1
Ras1
0
Ras2
0 0 4 0 0 0 0 0
Ras3
0
Lumorb
THRS
1.0e-06 0.5e-03 1.0e-04
Levshft
2.00
CIROOT
2 2
1 2
1 3
RLXR
2
ITERation
50 50
CIMX
40
End of input

&ALASKA &END
End of input

&SLAPAF &END
Iterations
25
Thrs
1.0d-8 1.0d-4
End of input

##############SCRIPT########

.....
Project='AQ'
CurrDir=$PWD
Home=$PWD
WorkDir=/tmp/$Project
export Project WorkDir

export MOLCAS=/home/Francesco/MOLCAS/5.0.dev

ln -fs $MOLCAS/shell/molcas.ksh molcas

ln -fs $Home/$Project.DIR/$Project.OrdInt ORDINT
ln -fs $Home/$Project.DIR/$Project.OneInt ONEINT
ln -fs $Home/$Project.DIR/$Project.ScfOrb INPORB
ln -fs $Home/$Project.DIR/$Project.Comfile COMFILE
ln -fs $Home/$Project.DIR/$Project.Relax RELAX

molcas run structure $Home/b2u_44.input >> $Home/cas_opt.log 2>>$Home/cas_opt.err

.....

exit

Follow Ups:

• Re: Problems with RASSCF for Anthraquinone? Coen de Graaf 09:12:13 4/06/01 (1)
  • Anthraquinone 98.5% min. Mr. Zheng haijun 04:49:14 11/30/01 (0) 61.160.39.54
• Re: Problems with RASSCF for Anthraquinone? Luis Serrano 18:28:20 3/28/01 (0) 192.187.17.131

Post a Followup

Name:
E-Mail:

Subject:

Comments:
: I've found difficulties in running rasscf module : for a CAS(4,4) scf calculation of first two : B2u-singlet states of AQ. It stops immediately : without any message, both alone and in a STRUCTURE run. Could it be a memory allocation problem? : For instance, the analogous calculations on smaller : systems (e.g. H2NO) give normal running and a complete : HF-SCF on AQ gives good results. : THANKS FOR HELP : REGARDS : Follow the complete input and part of the script file : : &STRUCTURE &END : Method rasscf : END OF INPUT : &SEWARD &END : Title : Anthraquinone D2h geometry : Symmetry : x y z : Basis set : O.6-31G*..10s4p1d.3s2p1d. : O7 0.000000 0.000000 2.695308 /Angstrom : End of basis : Basis set : C.6-31G*..10s4p1d.3s2p1d. : C1 0.000000 3.681834 0.698032 /Angstrom : C2 0.000000 2.480954 1.395300 /Angstrom : C3 0.000000 1.270170 0.702231 /Angstrom : C4 0.000000 0.000000 1.474254 /Angstrom : End of basis : Basis set : H.6-31G*..4s.2s. : H1 0.000000 4.623141 1.240694 /Angstrom : H2 0.000000 2.451863 2.480651 /Angstrom : End of basis : END OF INPUT : &SCF &END : Title : Anthraquinone D2h geometry : *The symmetries are ag b3u b2u b1g b1u b2g b3g au : Occupied : 14 3 11 2 12 2 9 1 : *convergence thresholds : *Ethr Dthr Fthr DLTNthr : Thresholds : 0.5D-9 0.5D-6 0.5D-6 0.5D-4 : ITERATIONS : 50 : End of input : &RASSCF &END : Title : AQ D2h geometry CAS(4,4) 1B2u : Spin : 1 : Symmetry : 3 : nActEl : 4 0 0 : Inactive : 14 3 9 2 12 2 9 1 : Ras1 : 0 : Ras2 : 0 0 4 0 0 0 0 0 : Ras3 : 0 : Lumorb : THRS : 1.0e-06 0.5e-03 1.0e-04 : Levshft : 2.00 : CIROOT : 2 2 : 1 2 : 1 3 : RLXR : 2 : ITERation : 50 50 : CIMX : 40 : End of input : &ALASKA &END : End of input : &SLAPAF &END : Iterations : 25 : Thrs : 1.0d-8 1.0d-4 : End of input : ##############SCRIPT######## : ..... : Project='AQ' : CurrDir=$PWD : Home=$PWD : WorkDir=/tmp/$Project : export Project WorkDir : export MOLCAS=/home/Francesco/MOLCAS/5.0.dev : ln -fs $MOLCAS/shell/molcas.ksh molcas : : ln -fs $Home/$Project.DIR/$Project.OrdInt ORDINT : ln -fs $Home/$Project.DIR/$Project.OneInt ONEINT : ln -fs $Home/$Project.DIR/$Project.ScfOrb INPORB : ln -fs $Home/$Project.DIR/$Project.Comfile COMFILE : ln -fs $Home/$Project.DIR/$Project.Relax RELAX : : molcas run structure $Home/b2u_44.input >> $Home/cas_opt.log 2>>$Home/cas_opt.err : ..... : exit