[molpro-user] CASPT2 memory required in input

貓... cherry4022 at yahoo.com.tw
Wed Jan 25 01:32:23 CET 2017

Dear Molpro users, I'm running the CASPT2 calculation with active space (10,10).The number of electrons of my studied molecule is 172.
If I set memory=512 or 700 MW in input file, it will list "insufficient memory" information at the end of the output file.---------------------- Energy contribution and norm by symmetry for space I1 ISymI= 1         -0.00503          0.01144
 Diagonal Coupling coefficients finished.               Storage:91338062 words, CPU-Time:   1395.20 seconds. Energy denominators for pairs finished in 0 passes.    Storage: 4481213 words, CPU-time:      6.39 seconds. insufficient memory available - require              381135279  have             381132169 the request was for real words----------------------

However, when I increase the memory setup in input, then it always shut down at---------------------- Number of core orbitals:          24 (  24 ) Number of closed-shell orbitals:  57 (  57 ) Number of active  orbitals:       10 (  10 ) Number of external orbitals:     293 ( 293 )
 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL----------------------Where it is shown before listing "Energy denominators".
Does anyone know how to solve this problem?Any comments are welcome!
Thank you.
Cherry, Chun-Jui Tan (譚俊瑞)
Ph.D. Candidate
Department of Chemistry,
National Central University,
Jhong-Li, Taiwan 32001, ROC.

TEL: +886-3-4227151 ext.65929
Email: cherry4022 at yahoo.com.tw

----------The setup of my input file is shown below: ----------
{rs2c,MIX=3,root=2,SHIFT=0.2 state,3 WEIGHT,0.0,0.5,0.5}

I also tried:{rs2c,MIX=2,root=2,SHIFT=0.2 state,2 WEIGHT,0.0,1.0}
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