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Probably a bug in build #7181 or problem with parameters

Solntsev Pasha
solntsev@univ.kiev.ua


Dear Alex.

I used not latest version but anyway.
I am working on XMCQDPT job and before i played with different active space and didn't see any problem. Now i have SA-CASSCF(2,3) over first and second states. Total number of states is 3. So with CASSCF - no problem. With XMCQDPT i setup kstate(1)=1,1,1 and wstate(1)=1,1,0 avecoe(1)=1,1,0. Below you will find last part of my output file.

********** ROUTINE MQSYM  **********************************************
###   RESULTS   ###
# OF SYMMETRY ADAPTED CSFS =         6

CPU        TIME:   STEP =      0.00 ,  TOTAL =     1335.1 SECONDS (   22.3 MIN)
WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     1338.6 SECONDS (   22.3 MIN)
CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      99.74%
***** CPU TIME FOR MQSYM  =          0.000 SEC.

********** ROUTINE MQTRF  **********************************************
CPU TIME FOR MQHTRN =          0.320 SEC.
*** ERROR STOP IN SUB.MQTRMC ***
NREAD IS GREATER THAN MXTRFR.
NREAD =      1921  MXTRFR =      1000

ADDRESS 0xF1C2C901 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)



In my previous jobs NREAD wasn't so high. It was 60. Is this a problem with my input file and we can avoid it by some settings or it is something more serious? I didn't put input/output file(s) but i am ready to provide them.


I also have a question not to you but to any familiar with CASSCF person.

We have polyene chain with phenyl rings from both sides. Problem: construct active space to describe most intense transition (first excited state). From CIS we can see that most intense transition will be 1st state (CIS reference) which consist of:

          124        131                   0.12189782
          124        138                  -0.06298572
          127        130                  -0.13577728
          127        134                   0.08853389
          128        131                   0.21288424
          129        130                   0.93620478

From TD-DFT(PBE96) also first state
          127        130                   0.21359097
          130        127                   0.02713894
          129        130                   1.00828966
          130        129                  -0.26609958

MO#129 is HOMO

Can we make any deassign about active space? I mean, what would be the best strategy to use NATURAL CIS ORBITALS or consider DFT orbitals that have better agreement with experiment than CIS. I already tried to put all pi orbitals from the chain into active space( 122,123,124,127,128,129) after reordering. In all cases i used 2 virtual orbitals. If we want to get only HOMO->LUMO transition do we need to worry about another transitions, since they also contribute to formation of the 1st excited state. After unsuccessful attempts i decided to check smallest active space and got small problem ( see above).

Thank you so much for your time and help.

Pavel.









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