Search found 3 matches

by kaushikchemhatua
19 Mar 2015, 17:21
Forum: Installing Dalton
Topic: make test failed
Replies: 13
Views: 19701

Re: make test failed

Yes indeed Dalton has been compiled without mpi and everything is fine. I recently install mpi for my Desktop and go for parallel execution. Following command has been tested Which mpif90, which mpicc, which mpicxx has been used and found ok. Setup command, setup_make_output and last temp log file h...
by kaushikchemhatua
19 Mar 2015, 03:06
Forum: Installing Dalton
Topic: make test failed
Replies: 13
Views: 19701

make test failed

Hi everybody may be I am asking stupid question
I install DALTON 2013 as follows
./setup --mpi
Cd build
Make
Make dalton.x
Make lsdalton.x
Make -j4
Make test

All the test failed saying that no network for out of band communication
by kaushikchemhatua
20 Jan 2015, 12:40
Forum: Running Dalton
Topic: Excitation energy too low in TDDFT calculation
Replies: 8
Views: 7724

Re: Excitation energy too low in TDDFT calculation

I think you know that TDDFT is a single excitation theory. So obviously it has limitations. I can't suggest you for CI but I guess your ground state is not adequately described by single determinant which is used in TDDFT calculation. Another thing is that low energy excited state cause significant ...