Running a gaussian job gives me this type of error..... what can I do for that??
Error in internal coordinate system.
Error termination via Lnk1e in /home/mtaweb/g09/l103.exe at Wed Jun 29 18:12:31 2016.
Job cpu time: 0 days 0 hours 17 minutes 29.7 seconds.
File lengths (MBytes): RWF= 13199 Int= 0 D2E= 0 Chk= 5 Scr= 1
rror: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 0000000000002b2f, rsp 00007fffbe4cc898, rbp 00007fffbe4cce70
rsi 000000000000000b, rdi 0000000000002b2f, r8 00002ad0b65dd2c0
r9 0000000000000000, r10 00007fffbe4cc660, r11 0000000000000202
r12 0000000000000000, r13 0000000000000000, r14 00007fffbe4cceb8
r15 00007fffbea86f38
0 0x3cb8635b47
1 0x4849a5 lnk1e_ + 0x225
2 0x47c740 gauerr_ + 0x80
3 0x4ca2c5 red2bg_ + 0x455
4 0x47c07d fxredc_ + 0x21d
5 0x40a24d optmz_ + 0x6b0d
6 0x403717 MAIN_ + 0xb7
7 0x403648
Good day! check your structure carefully! and try to use not more than 4 cores for Gaussian jobs.
"Error in internal coordinate system." means that gaussian has problems with the geometry (likely the starting geometry, since it's after 17 minutes). It has nothing to do with the number of cores.
See if the input geometry makes sense. Even if it does, change it slightly and rerun. The problem is that by default gaussian switches to internal coordinates (for speeds sake) and sometimes makes a bad choice which leads to convergence problems. You can also try opt(cartesian) or opt(z-matrix) which changes the default optimization route and is particuralry useful for large systems and systems with a lot of flat (close to 180 degrees) angles.
Internal coordinates are the z-matrix in Gaussian. The problem here is usually that the next minimization step on the geometry will cause collision of the atoms or bond vectors, or simply that the step cannot be performed given the bonds, angles, and dihedrals of the current z-matrix. You can switch to Cartesian as noted above, but re-ordering the z-matrix has often worked for me. I concur that the cores used for Gaussian are not the issue, more is usually better until you start distribution over multiple compute nodes. You just may need 2 gig of memory per core to avoid memory errors.
I am resubmitting the 6-31G optimized geometry to Aug-cc-pVDZ optimization at MP2 level... How can I change the internal Coordinates??
In general gaussian creates the redundant, internal coordinates on its own using the provided z-matrix or xyz input. You can add / delete / modify selected coordinates using ModRedundant keyword (see http://www.gaussian.com/g_tech/g_ur/k_opt.htm) and it may help in reaching the convergence in selected cases; you can't though create your own redundant coordinates for the entire system.
Again, fr troubling cases use opt(z-matrix) or opt(cartesian), which is slower but may help in some cases (but also make the convergence worse in other cases).
I used keyword "otp=(loose,cartesian) " but still I am unable to optimize geometry..!
and when I used otp(cartesian) my optimizations goes wrong way...
Or you can just write opt=cartesian. Sometimes opt=cartesian,noeigen helps better for this kind of errors
"I used keyword "otp=(loose,cartesian) " but still I am unable to optimize geometry..!
and when I used otp(cartesian) my optimizations goes wrong way..."
Why can't you optimize it? Is it the same error immedaitely during the first optimization step? Same error (in internal coordinate system) later, after a number of steps? If the otpimization goes "wrong way" (i.e. the way you did not expect) it may mean the the starting structure is far from the optimal one.
Dear Bartosz Trzaskowski Sir optimization goes wrong way means it gives me same energy after each 5 - 6 cycles...
Hi Rahul,
I apologize for the late reply. Have you tried using an input with z-matrix? Try the following input and see if it works for you.
Dear Eric , I have submitted given Z- matrix but still it's not working. please find the attachment.
It looks like you might be getting some sort of error with the eigenvalues. Have you tried using opt=noeigentest? Sometimes this works and sometimes it doesn't. The only other suggestion I would have is to tinker with your starting structure. I will look at this more later and see if I can figure anything out. In the meantime, give noeigentest a try.
This is odd. I tried it out last night and it was working just fine with the z-matrix input file. It was slow, but working. So I'm not really sure what else it could be. I apologize.
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