Recently I run SP calculation using ADC(2)-s but it doesn’t work well after finishing SCF calculation.
This is the input file.
$rem JOBTYPE = SP METHOD = ADC(2) BASIS = 6-31G* DFT_D = EMPIRICAL_GRIMME SYMMETRY = FALSE SYM_IGNORE = TRUE CC_SYMMETRY = FALSE EE_SINGLETS = 3 MAX_SCF_CYCLES = 512 SCF_CONVERGENCE = 10 THRESH = 14 MEM_TOTAL = 192000 MEM_STATIC = 2000 $end $empirical_dispersion s6 1.00 $end
And the error message looks like it.
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 384: FileMan error: Error writing 425984 bytes to file FILE_HALF_TRNS1 Path: /work/116310.dinger00/qchem202633/65.121 Please submit a crash report at q-chem.com/reporter
If there is anyone to know how to solve this problem, can you give me an advice?
In addition, I found the difference of EE_STATES and EE_SINGLETS and Q-chem manual indicates that EE_STATES is for the open-shell or unrestricted closed-shell calculations and EE_SINGLETS is for the restricted closed-shell calculations. I’d like to calculate S1 state energy from S0 optimized structure. S1 state is open-shell system(there is one unpaired electron), as you know, then should I choose EE_STATES option? If I turn on EE_SINGLETS instead of EE_STATES, what is happened?
Moreover, Unrestricted means the separation of the orbital of alpha electron and beta electron. I know this concept but don’t know well when Unrestricted turn on or off exactly. can you explain it through some examples?
Thank you in advance.