I am doing singlet energy level calculations of a molecule which is having 130 atoms. the optimization of the compound done by using B3LYP/6-31G(d,p), in 64bits-windows. the optimization done successfully.but when i am doing a singlet energy/triplet energy/population analysis calculations the above error is observed. I am thinking this is due to insufficient memory (RAM). but i am using a 4GB RAM system. is there any possibility to do the same calculations by using windows without changing the RAM.?
Dear Kajjam,
You don't need to change the RAM. I wise to follow you the attachments below and then run the population analysis.
Your system is large, so gaussian most likely runs out of disk space and/or memory. Check the size of the .rwf file created by gaussian first and make sure that you have sufficient disk space (this file can get huge).
As Bartosz has suggested you may likely be running out of disk space. Perhaps you could split up the calculation in stages and run the opt first, then submit the optimized geometry for further calculations.
Dear sir (Bartosz and Trevor),
the disk space is 100Gb but the memory of the gaussian is maximum 2GB. i am doing calculations one by one only. i did first optimization but after the other calaculations the above error is coming. so can you please suggest.
I think Trevor and Bartosz are right. Could you show us the last part lines of the log file, with the error message?
Hello, I am having this error in gaussian:
Error: segmentation violation
rax 0000000000000000, rbx 0000000000a20780, rcx ffffffffffffffff
rdx 0000000000000dd2, rsp 00007fffda24eae8, rbp 00007fffda24eb10
rsi 000000000000000b, rdi 0000000000000dd2, r8 00002b3b12b4b180
r9 0000000000000000, r10 00007fffda24e870, r11 0000000000000206
r12 00007fffda24ee38, r13 00007fffda24ecb0, r14 0000000000a42790
r15 00007fffda24ecd0
--- traceback not available
May I suggest you to run the calculation again from the checkpoint file??? In my case, that worked out well... Also increasing the %mem can be a viable option...
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