I'm trying to solve fluorescence spectrum according to SCRF keyword but after two days system is turning off and again restarting the job is showing error i'm struggling to solve the below mentioned step
relaxation of the excited state geometry,
%oldchk=02-ac
%chk=04-ac
# B3LYP/6-31+G(d,p) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol)
Geom=Modify Guess=Read Opt=ReadFC
Acetaldehyde: excited state opt
Modify geometry to break Cs symmetry
since first excited state is A"
0 1
4 1 2 3 10.0
5 1 2 7 -50.0
as this is taking too long time and system is shutting down after two days and also if I put it for restart it is showing error as density is not matching, I request to help to solve this problem. I'm solving for a system of 39 atoms using 6-311 basis set
http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
Try to perform vertical excitation without opt option.
You might find this article helpful:
http://pubs.rsc.org/en/Content/ArticleLanding/2013/CS/c2cs35394f#!divAbstract
Dear Attia Thank you for your suggestion but without Opt it'll not work, It'll give error. I tried with lower basis set 6-31, for this I am getting the result, but as I am doing other calculations using 6-311 basis set I need to perform with the same for the fluorescence studies also. so is thee any other solution.
Since you are getting results without any problems with 6-31 (lower) basis set, and calculation is shutting down abnormally, this seems like a memory issue. Have you tried allocating more memory for this calculation? This can be done with the keyword %Mem=n where n is the amount of memory, defined by the user; such as 2GB. You might want to look at the Gaussian manual: http://www.gaussian.com/g_tech/g_ur/m_running.htm
The part is: Controlling Memory Usage
- Badges
- Science topic
- Similar topics
- Linguistics
- Composition Studies
- Publication