Search found 5 matches

by edulsa
06 Nov 2018, 16:56
Forum: Running Dalton
Topic: Problems in DIIS Convergence
Replies: 1
Views: 1774

Problems in DIIS Convergence

Dear I am trying to calculate the optical rotation of an organic compound (C, H, O and Br) starting from x-ray crystallographic data (output is attached). Firstly, I didn't get SCF convergence using default cycles number. To work around this, I rose step number until 1024 (I know, it is a very high ...
by edulsa
31 Oct 2018, 18:54
Forum: Running Dalton
Topic: Trying to calculate optical rotation
Replies: 5
Views: 4714

Re: Trying to calculate optical rotation

Magnus

Thank you very much: I was looking in the wrong file and I couldn´t see the obvious in .out file.
Please, there is no mention about units: I think that values showed are in degrees, am I right?

My best wishes
by edulsa
31 Oct 2018, 15:27
Forum: Running Dalton
Topic: Trying to calculate optical rotation
Replies: 5
Views: 4714

Trying to calculate optical rotation

Dear Users and Developers I am a newbie in Dalton use as a tool to calculate molecular properties. I found in manual (2016 version) input example to run a optical rotation calculation **DALTON INPUT .RUN PROPERTIES **WAVE FUNCTIONS .DFT B3LYP **PROPERTIES .OPTROT *ABALNR .FREQUENCY 1 0.001 .WAVELENG...
by edulsa
29 Oct 2018, 21:32
Forum: Installing Dalton
Topic: Problems to build Dalton-2016 under FreeBSD-amd64: error in gptrygve
Replies: 3
Views: 2927

Re: Problems to build Dalton-2016 under FreeBSD-amd64: error in gptrygve

Dear Magnus

Thank you.
After deleting that line, I could have dalton compiled. Now, I will make tests to be assured it is ok.

My best wishes

Eduardo
by edulsa
25 Oct 2018, 21:21
Forum: Installing Dalton
Topic: Problems to build Dalton-2016 under FreeBSD-amd64: error in gptrygve
Replies: 3
Views: 2927

Problems to build Dalton-2016 under FreeBSD-amd64: error in gptrygve

Dear I was able to compile Dalton-2011 under FreeBSD a long time ago without many problems. But now, I experienced issues trying to build dalton.x: [ 66%] Building Fortran object CMakeFiles/dalton.dir/DALTON/gp/gptrygve.F.o *** Error code 1 Stop. make[2]: stopped in /home/edulsa/Downloads/Dalton/dal...