TPA Calculation Fails Due to Memory Issues – Need Guidance
Hello,
I am attempting to perform a Two-Photon Absorption (TPA) calculation using Dalton with the following input files: 2c-BDA.mol and tpa.dal. I used the command:
$dalton -n 16 tpa.dal 2c-BDA.mol
The job starts and runs, but after more than 20 hours of computation, it terminates with a memory error.
To address this, I tried allocating memory using the -mb flag:
$dalton -n 16 -mb 32000 tpa.dal 2c-BDA.mol
and also with -mb 16000, but with both settings, the job fails to start altogether.
Please advise me on: The appropriate memory settings or flags for such a TPA calculation?
Any suggestions for optimizing the calculation to prevent memory overflow?
Whether certain TPA settings or keywords might lead to excessive memory usage?
Any help or insights would be greatly appreciated.
.dal file --
**DALTON INPUT
.RUN RESPONSE
**WAVEFUNCTION
.DFT
CAMB3LYP
**RESPONSE
.MAXRM
3000
*QUADRATIC
.TWO-PHOTON
.ROOTS
5
.PRINT
5
*END OF INPUT