Michal Krompiec
michal.krompiec@merckgroup.com
And this is the end of the output file:
ACTIVE= A A A A A A A A A A
DOC DOC DOC DOC VAL VAL VAL VAL VAL VAL
ACTIVE= A A A A A A A A A A
VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL
MOLECULAR CHARGE = 0
NUMBER OF ALPHA ELECTRONS = 204
NUMBER OF BETA ELECTRONS = 204
THE ELECTRONIC STATE IS 1-A
THE DISTINCT ROW TABLE HAS 40 ROWS.
THE WAVEFUNCTION CONTAINS 65 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 24645
NUMBER OF INTEGRALS/GROUP = 20000
NUMBER OF INTEGRAL GROUPS = 2
MAXIMUM RECORD SIZES ARE 8225 FOR UNIT 11 65 FOR UNIT 12
20000 FOR UNIT 15 22501 FOR UNIT 16
...... END OF -DRT- GENERATION ......
TIMING STATISTICS ON RANK 0:
CPU TIME: STEP = 0.72 , TOTAL = 49.6 SECONDS ( 0.8 MIN)
WALL CLOCK TIME: STEP = 0.73 , TOTAL = 45.6 SECONDS ( 0.8 MIN)
CPU UTILIZATION: STEP = 98.78%, TOTAL = 108.87%
OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 5456896 WORDS
DAFL30 WILL CONTAIN A MAXIMUM OF 6906384 PHYSICAL RECORDS
EACH PHYSICAL RECORD WILL CONTAIN 64 WORDS
EVALUATING EXCHANGE INTEGRALS FOR DIRECT INTEGRAL TRANSFORMATION
SCHWARZ INEQUALITY OVERHEAD: 937970 INTEGRALS, CPU TIME= 0.18
------------------------------
CASSCF INTEGRAL TRANSFORMATION
------------------------------
AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE...
Fatal error in CASTRF, error code = -1
TIMING STATISTICS ON RANK 0:
CPU TIME: STEP = 4.70 , TOTAL = 54.3 SECONDS ( 0.9 MIN)
WALL CLOCK TIME: STEP = 4.71 , TOTAL = 50.3 SECONDS ( 0.8 MIN)
CPU UTILIZATION: STEP = 99.80%, TOTAL = 108.02%
24564883 WORDS OF DYNAMIC MEMORY USED
87883324 BYTES OF HEAP MEMORY USED, 414110 BYTES REMAIN IN USE
WARNING! THIS VERSION OF FIREFLY IS PROBABLY OUTDATED!
PLEASE CHECK FIREFLY HOMEPAGE FOR INFORMATION ON UPDATES!
EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 19:34:14 15-MAR-2018
On Thu Mar 15 '18 2:16pm, Michal Krompiec wrote
-----------------------------------------------
>Hello,
>is it possible to do a SA RAS-SCF MCSCF in Firefly? I would like to restrict the wavefunction to single excitations only (so esstentially, it would be a CIS MCSCF).
>I'd like to reproduce results of this paper from Truhlar's group: DOI: 10.1021/acs.jctc.8b00032 (Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT), step B is (for a closed-shell ground state) a state-averaged CIS-MCSCF.
>Thanks,
>Michal