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Solntsev Pasha
solntsev@univ.kiev.ua

Pavel


On Fri Jul 27 '12 2:19pm, Alex Granovsky wrote
----------------------------------------------
>Dear Pavel,

>The NREAD is simply the number of passes over a file containing
>two-electron integrals which will be performed to complete disk-based
>two-electron integral transformation. It is computed based on the
>available memory, the overall number of AOs and the number of MOs of
>different types (i.e. core, inactive, active, virtual).
>Firefly aborts if NREAD is predicted to be too large (i.e. larger than
>MXTRFR).

>You can reduce NREAD by allocating more memory. Alternatively,
>you can increase MXTRFR threshold:

>

 $xmcqdpt MXTRFR=

>However, I strongly suggest you to use semidirect transformation with
>XMCQDPT code as described here.

>Kind regards,
>Alex
>
>
>
>On Thu Jul 26 '12 7:10am, Solntsev Pasha wrote
>----------------------------------------------
>>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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