Search found 10 matches

by xjamesmao
11 Aug 2017, 14:23
Forum: Running Dalton
Topic: how to restart a lr-cc calculation?
Replies: 0
Views: 9165

how to restart a lr-cc calculation?

Dear all, My lr-cc calculation died after running for 3 days. I really do not want to start it over again from the beginning. Is ther any way to restart the calculation from where it stopped? There are a lot of CC* files in the scratch folder. The most recent one is "CCINT3O", and the next one is "C...
by xjamesmao
06 Aug 2017, 01:44
Forum: Running Dalton
Topic: how to force Dalton to ignore symmetry
Replies: 0
Views: 8707

how to force Dalton to ignore symmetry

Dear all, Anyone knows how to perform EOM-CC calculation without symmetry? Basically I just hope to calculate the first 3 transitions, regardless which irreducible representatation they belongs to. I tried by assigning .NSYM 1 and .NCCEXCI 3 but it seems Dalton still recognize the symmetry of the mo...
by xjamesmao
29 Sep 2015, 03:18
Forum: Running Dalton
Topic: ccsd frequency
Replies: 0
Views: 5883

ccsd frequency

Hi all, Can someone give me some hint about ccsd frequency calculations? I know there is no analytical gradient and only numerical gradient available. Here is my input: **DALTON INPUT .OPTIMIZE .NMDDRV **INTEGRAL .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CCSD **NMDDRV .VIBANA **END OF DA...
by xjamesmao
27 Mar 2015, 02:53
Forum: Installing Dalton
Topic: running test
Replies: 2
Views: 6658

Re: running test

Thank you!
by xjamesmao
26 Mar 2015, 22:04
Forum: Installing Dalton
Topic: running test
Replies: 2
Views: 6658

running test

Hi everyone just a simple question: is there any option for testing some of tests? I mean, if I want to just run tests 25-100, how should I specify it in "make test"?
Thank you very much!
j.m
by xjamesmao
15 Feb 2015, 18:50
Forum: Installing Dalton
Topic: basis set error
Replies: 10
Views: 15153

Re: basis set error

Thank you so much Radovan! Yes it is the problem of LD_LIBRARY_PATH. I added my MKL libs path to it and it works fine now.

Thank you very much as well Peter. I learned from your kind reply. Will try a different build for a different math library to compare.

Thanks again.
by xjamesmao
15 Feb 2015, 07:16
Forum: Installing Dalton
Topic: basis set error
Replies: 10
Views: 15153

Re: basis set error

Hi Pete, My sincerely apology to all. I should post these information first: x86_64 GNU/Linux openSUSE what I exactly did: export MATH_ROOT='/opt/intel/mkl' ./setup --mpi --prefix=/home/ cd build make -j8 export DALTON_NUM_MPI_PROCS=8 ctest make install I do not have intel compiler installed. Thank ...
by xjamesmao
15 Feb 2015, 06:10
Forum: Installing Dalton
Topic: basis set error
Replies: 10
Views: 15153

Re: basis set error

I thought it was done but not... All tests passed! After that I "make install". However, the installed dalton.x is giving the error code: " error while loading shared libraries: libmkl_gf_lp64.so: cannot open shared object file: No such file or directory" The "make" version dalton.x in /build works ...
by xjamesmao
15 Feb 2015, 02:54
Forum: Installing Dalton
Topic: basis set error
Replies: 10
Views: 15153

Re: basis set error

Thanks for all kind help~ Problem solved, :)
by xjamesmao
14 Feb 2015, 05:05
Forum: Installing Dalton
Topic: basis set error
Replies: 10
Views: 15153

basis set error

Hello, I just tried tests (ctest -j8) after compiling dalton2013. However, all tests with basis set name with * (such as 6-31G*, 6-311g**, ...) failed with error message such as: Basis "6-31G**" does not exist. It seems the program cannot translate * to d,p,..correctly. I am wondering, what can be t...