Search found 7 matches

by mcasanova
12 May 2019, 11:48
Forum: Running Dalton
Topic: I/O ERROR IN PUTWA2 - CCSD excitation energies
Replies: 1
Views: 1314

I/O ERROR IN PUTWA2 - CCSD excitation energies

Dear Dalton people :-) I've been using Dalton for a while now trying to get excitation energies using CCSD and CCSDR(3) so far for different systems, but I found one that gives me an error (pNA). With this system I am doing 3 different calculations: CCSDR(3) with cc-pvDZ CCSD with cc-pvTZ CCSD with ...
by mcasanova
26 Mar 2019, 02:25
Forum: Installing Dalton
Topic: Dalton 64-bits error
Replies: 6
Views: 3327

Re: Dalton 64-bits error

Hi, This is the output of the setup part: FC=ifort CC=icc CXX=icpc cmake -DENABLE_MPI=ON -DENABLE_SGI_MPT=OFF -DENABLE_OPENMP=OFF -DENABLE_64BIT_INTEGERS=ON -DENABLE_GPU=OFF -DENABLE_CUBLAS=OFF -DENABLE_REAL_SP=OFF -DENABLE_STATIC_LINKING=OFF -DENABLE_SCALAPACK=OFF -DENABLE_AUTO_BLAS=ON -DENABLE_AUT...
by mcasanova
24 Mar 2019, 06:39
Forum: Installing Dalton
Topic: Dalton 64-bits error
Replies: 6
Views: 3327

Re: Dalton 64-bits error

Hello Again, I was able to compile dalton using 64 bits and serial, but know I would like to compile it using intel MKL and openMPI... I have been using this command: ./setup --int64 --fc=ifort --cc=icc --cxx=icpc --mkl=parallel --mpi --blas auto --lapack auto parallel but in the compilation I found...
by mcasanova
18 Mar 2019, 12:27
Forum: Installing Dalton
Topic: Dalton 64-bits error
Replies: 6
Views: 3327

Re: Dalton 64-bits error

Oh Thanks a lot! not it's working fine!
Sorry all these silly questions, I am still new with this program :-)
In another topic I will ask about compiling using openmpi 4.0.0 because I got an error almost in the end regarding openmpi :-)

Thanks again!
by mcasanova
18 Mar 2019, 07:28
Forum: Installing Dalton
Topic: Dalton 64-bits error
Replies: 6
Views: 3327

Dalton 64-bits error

Dears, I am trying to compile Dalton in serial (for now) but I am having errors when I try to do a calculation. I am using a Mac mojave (10.14.3) with intel 2017 update 8 (the last update in 2017). My setup is the same as in the installation webpage (https://dalton-installation.readthedocs.io/en/lat...
by mcasanova
14 Mar 2019, 02:06
Forum: Running Dalton
Topic: CCEQ_SOL VECTORS NOT CONVERGED
Replies: 2
Views: 1300

Re: CCEQ_SOL VECTORS NOT CONVERGED

Oh cheez!
Sorry about the silly question then :)
Thanks for your answer!

Kind regards
by mcasanova
13 Mar 2019, 01:46
Forum: Running Dalton
Topic: CCEQ_SOL VECTORS NOT CONVERGED
Replies: 2
Views: 1300

CCEQ_SOL VECTORS NOT CONVERGED

Dears, I am a new user of the Dalton program and I am trying to get some single-single excited states using the CCSDR(3) method. According to some references (CAMB3LYP, SCS-CC2 and CASPT2) the excitation energies I am looking for should be around 8-10 eV. My problem is that I searched up to 10 excit...