Search found 13 matches

by dawsphys
04 Dec 2014, 23:31
Forum: General discussions
Topic: Nonlinear response definition in Dalton
Replies: 1
Views: 5678

Nonlinear response definition in Dalton

I was hoping someone could spell out how the nonlinear response is defined. There are typically two evenly used conventions for the power series response coefficients. Ignoring tensor and freq jazz for simplicity, the two usual definitions begin with (1) p = polarizability*E + hyperpol*E*E + 2nd_hyp...
by dawsphys
05 Nov 2014, 23:17
Forum: Running Dalton
Topic: Open-shell cubic response (SIGSEGV segmentation fault)
Replies: 2
Views: 4564

Re: Open-shell cubic response (SIGSEGV segmentation fault)

I meant He- when I said Charge=3.0 and He+ in the comment section of the previous mol file (I just copied and pasted one file with quick [and incorrect] changes from memory). Wow! Anyway, I'm really stuck and have been for the past few days due to my negligible level of knowledge with gfortran and c...
by dawsphys
05 Nov 2014, 22:20
Forum: Running Dalton
Topic: Open-shell cubic response (SIGSEGV segmentation fault)
Replies: 2
Views: 4564

Open-shell cubic response (SIGSEGV segmentation fault)

Hi all, I was wondering how I could get the zero-frequency second hyperpolarizability from an open-shell system. The CC calculations are only for closed-shell so I already know I cannot get this value from GAMMA calls in the .CC menu. I have a fairly simple Dalton file request as follows: **DALTON I...
by dawsphys
02 Nov 2014, 15:39
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

Re: adding more elements to ano-3 (attempting Cs w/ ano-RCC)

Hi Pete, I did not mean to frustrate you. Thank you for your diligence. I was off-track and experimenting with this quite a bit, but obviously not enough. I should not have asked questions on this forum until I at least spent a few more days with experimentation. As a followup, I recently went throu...
by dawsphys
02 Nov 2014, 00:26
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

Re: adding more elements to ano-3 (attempting Cs w/ ano-RCC)

Thank you Pete, I just noticed your post after I submitted mine. You are definitely correct about the fixed format...
by dawsphys
02 Nov 2014, 00:24
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

Re: adding more elements to ano-3 (attempting Cs w/ ano-RCC)

SOLUTION The last problem of 10 being read as 1 is due to the number of entry spaces. I had " 21 10" or three spaces and then four spaces. If I change it to " 21 10" or three spaces and three spaces, then the maximum is read as 10 instead of 1!!!!!!! Note that these two numbers I am speaking about ...
by dawsphys
01 Nov 2014, 22:04
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

Re: adding more elements to ano-3 (attempting Cs w/ ano-RCC)

I think I may have discovered a bug. I scratched all the formatting and went back to the near Molcas format that was distributed in the ano-1 through ano-4 files. If I have the basis set file with the following (from EMSL) ...blahblah a 30 * s-type ANO's (max 10 functions can be used) 21 10 5820021....
by dawsphys
01 Nov 2014, 21:21
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

Re: adding more elements to ano-3 (attempting Cs w/ ano-RCC)

Note, I have uploaded the converted basis set "ano-5" from the aces2dalton program. If you would like to look at it, then download it from http://people.ysu.edu/~njdawson/ano-5.tar.gz
by dawsphys
01 Nov 2014, 21:13
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

Re: adding more elements to ano-3 (attempting Cs w/ ano-RCC)

Thanks for the advise Kenneth. I did figure out the HERBAS issue. I named the file "ano-RCC" and the output file kept looking for "ano-R". I don't understand why it kept chopping off the CC part. So I deleted the build, renamed the ano-RCC file to ano-5 and recompiled. From here, I no longer get the...
by dawsphys
01 Nov 2014, 17:17
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

Re: adding more elements to ano-3 (attempting Cs w/ ano-RCC)

Hi fellas, Thanks for all the replies. Basically, I needed to have a buffer line prior to the first element (and at the end of the file). If I didn't have exactly one line above the H:ano-rcc, then it wouldn't read H as the element. Thanks for all the help and I think this part is resolved. I do, ho...
by dawsphys
31 Oct 2014, 17:34
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

Re: adding more elements to ano-3 (attempting Cs w/ ano-RCC)

Hey Pete, I am having a bit of trouble with the Aces2dalton program. I downloaded the pnl basis set for hydrogen just to give it a try. Here is what I have in my ascii file (bolded for show and without any top/bottom buffer line) H:ANO-RCC EMSL BASIS SET LIBRARY 4 0 1 2 3 6 4 3 1 8 4 3 1 188.6144500...
by dawsphys
31 Oct 2014, 14:49
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

Re: adding more elements to ano-3 (attempting Cs w/ ano-RCC)

Thanks Pete, I saw another post for that tool and I will try and use that next. Thanks for the in-depth reply as it is really useful. Note I actually did download the Molcas format and changed it a little to fit what appeared to be the format of the ano-1 through ano-4 which is much different than t...
by dawsphys
31 Oct 2014, 00:31
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 19606

adding more elements to ano-3 (attempting Cs w/ ano-RCC)

Hi, I would like to calculate a DKH correction to cesium using the ano-RCC basis. I have tried several ways to edit the basis sets. The farthest I've gotten was from (first saving a backup file) editing the ano-3 before the build and then compiling. The last element is zinc, where I have added the f...