Solntsev Pasha
solntsev@univ.kiev.ua
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.