Dear NWChem developers and users,
Further problems are encountered with the selected CI computation. Following is how I set the selci input:
Input for MCSCF:
title "casscf/Christiansen-60 electron core relativistic Mult 3"
memory total 2000 mb
echo
start ta2
charge 0
geometry units angstroms
symmetry C2v
Ta 0.000000000 0.000000000 1.11596106
Ta 0.000000000 0.000000000 -1.11596106
end
basis "ao basis" spherical PRINT
Ta library crenbl_ecp
end
ecp
Ta library crenbl_ecp
end
SCF
UHF
TRIPLET
END
TASK SCF ENERGY
MCSCF
ACTIVE 12
ACTELEC 10
MULTIPLICITY 3
STATE 3a1
END
TASK MCSCF OPTIMIZE
ecce_print ecce.casscf.out
Input file for CI:
echo
memory total 2000 mb
restart ta2
set fourindex:occ_frozen 0
set selci:mode select
set "selci:selection thresholds" \
0.07
task selci
With the same I encountered error. Last few lines for the output file for selCI:
Perturbation Selection Program v1.0 9/28/89
-------------------------------------------
state multiplicity 3
no. of electrons 14
state symmetry 2
no. of orbitals 58
no. of configurations 1001
no. of orbital conf. 1
no. ints per occ. 2
no. bits per int. 64
max no. open shells 14
nfmax 1001
nfmax2 297
no. of spin functions 1 3 9 28 90 297 1001
no. of symmetry types 4
no. of orbitals per sym 28 6 12 12
no. of roots sought 1
symmetry of the orbitals
1 1 1 4 3 4 3 1 1 3 4 1 1 1 1 2 4 3 1 2 1 4 3 1 4 3
2 1 4 3 2 1 1 4 3 1 1 2 1 3 4 1 2 3 4 1 1 4 3 1 1 4
3 1 1 1 1 1
EN| Selection threshold 0.0700000000
no. of integrals 386519
nuclear replusion energy is 38.991154522174
Average occupancy of each orbital
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
Orbitals sorted by occupation number
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19
20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38
39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57
58
time in initialisation: cpu= 19.41, wall= 50.45
rejecting new reference because 8 < ns = 14 : tester = 2.04D-01
rejecting new reference because 8 < ns = 14 : tester = 1.08D-01
rejecting new reference because 8 < ns = 14 : tester = 1.66D-01
rejecting new reference because 8 < ns = 14 : tester = 1.18D-01
new eijkl: get rid of stupid local array 297297
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section: No section for this category
Any suggestion would be of great help. Thank you in advance for your response.
|