--link1--
%OldChk=8PhOPc_DMF_gs.chk
%Chk=8PhOPc_DMF_ex.chk
# td=(singlets,nstates=12) CAM-B3LYP TZVP Geom=check guess=read
scrf=(solvent=n,n-dimethylformamide) Int=(Ultrafine)
8-PhOPc TD 12 singly excited states: CAM-B3LYP/TZVP
0 1
1 vectors produced by pass997 Test12= 5.85D-13 1.00D-09 XBig12= 5.26D-15 1.08D-09.
1 vectors produced by pass998 Test12= 5.85D-13 1.00D-09 XBig12= 5.35D-15 1.18D-09.
1 vectors produced by pass999 Test12= 5.85D-13 1.00D-09 XBig12= 5.23D-15 1.08D-09.
1 vectors produced by pass*** Test12= 5.85D-13 1.00D-09 XBig12= 5.29D-15 1.14D-09.
CPHF failed to converge in LinEq2.
Error termination via Lnk1e in /opt/apps/gaussian/16.c.01/g16/l1002.exe at Thu Jan 25 22:29:53 2024.
Job cpu time: 45 days 22 hours 11 minutes 56.9 seconds.
Elapsed time: 1 days 3 hours 47 minutes 34.0 seconds.
File lengths (MBytes): RWF= 224288 Int= 0 D2E= 0 Chk= 337 Scr= 1
This is a known problem in gaussian, that originates from gaussian using two different algorithms for frequency calculations . If the system is too large, gaussian switches to the second algorithm, which is superslow (since it uses disk memory instead of RAM) and often fails.
The solution is to add the following keyword to the input line:
Int=Acc2E=11
which always worked for me (DFT freq for systems of ~100 atoms).
Some people reported also that adding instead:
CPHF(MaxInv=10000)
also solves the problem, though I never used it.
- Badges
- Science topic
- Similar topics
- Filing