Selected CI from a previous MCSCF computation

From NWChem

Viewed 411 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 10
Posts 26
Dear developers and users of NWChem,

I am new to the field of multiconfigurational methods and trying to do selected CI, pick as an initial CI reference the previously executed MCSCF. The MCSCF converged normally, but when I tried to do CI, I ran into the following error.

======================== echo of input deck ========================
title "casscf/SDD-60 electron core relativistic Mult 1"
memory total 2000 mb
echo
start ta2
charge 0
geometry units angstroms
symmetry d2h
Ta 0.000000000 0.000000000 1.11063435
end
basis "ao basis" spherical PRINT
Ta library crenbl_ecp
end
ecp
Ta library crenbl_ecp
end
SCF
RHF
SINGLET
END

TASK SCF ENERGY

MCSCF
ACTIVE 12
ACTELEC 10
MULTIPLICITY 1
END
TASK MCSCF OPTIMIZE
ecce_print ecce.casscf.out

Input file for CI:

restart ta2
set fourindex:occ_frozen 1
set selci:mode select
set "selci:selection thresholds" \
0.001 0.001 0.0001 0.0001 0.00001 0.00001 0.000001
task selci

Last few lines for the output file for CI:

         Time for two-index transform:          1.6s
Effective frozen-core energy: 14.4351941057

                  16                    7                    4                    6  -2.6222961273078260E-009
------------------------------------------------------------------------
moints: integral zero by sym 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
6: task selci
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section:                                                                                                                                                                                                                                       

Any suggestion would be of great help. Thank you in advance for your response.

Best regards,
Edited On 9:30:33 AM PDT - Thu, Aug 25th 2016 by Himadride


Forum >> NWChem's corner >> NWChem functionality



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC