Search found 249 matches

by bast
14 Feb 2015, 11:41
Forum: Installing Dalton
Topic: basis set error
Replies: 10
Views: 15900

Re: basis set error

dear James,
what operating system or distribution are you on?
best wishes,
radovan
by bast
28 Jan 2015, 09:31
Forum: Running Dalton
Topic: TPA and excited-excited state transition dipole moment by CC
Replies: 2
Views: 4629

Re: TPA and excited-excited state transition dipole moment b

this error means that you need to increase the WORK memory with
dalton -mb. to see all options run dalton -h.
by bast
15 Jan 2015, 10:37
Forum: Running Dalton
Topic: unreasonable result when use "ATOMBASIS"
Replies: 2
Views: 4140

Re: unreasonable result when use "ATOMBASIS"

are you sure you have the pseudopotentials on Zn and Br and not just the valence set?
by bast
08 Jan 2015, 13:02
Forum: Running Dalton
Topic: Transition dipol moment between excited states-problem
Replies: 5
Views: 8479

Re: Transition dipol moment between excited states-problem

the answer is that you do nothing wrong. the sign is arbitrary.
best wishes,
radovan
by bast
06 Jan 2015, 17:31
Forum: General discussions
Topic: calculation of aggregates
Replies: 5
Views: 8843

Re: calculation of aggregates

hi Rick, your post was not aggressive, it was just information-minimalist :-) to calculate two molecules just put the second set of atoms behind the first. unless the second molecule is "environment" of some sort (embedding calculations), Dalton will not see them as two molecules but as one system. ...
by bast
11 Dec 2014, 16:33
Forum: Installing Dalton
Topic: Syntax error??
Replies: 8
Views: 14877

Re: Syntax error??

thanks! indeed i was installing 2013.4
by bast
11 Dec 2014, 15:30
Forum: Installing Dalton
Topic: Syntax error??
Replies: 8
Views: 14877

Re: Syntax error??

i ran into the same problem (Intel 14.0.4 complaining about "Alloc")
and then i found this: https://software.intel.com/en-us/forums/topic/501002
so it seems "Alloc" is an unfortunate name in combination with OMP. perhaps we should rename it?
by bast
09 Dec 2014, 23:28
Forum: Installing Dalton
Topic: Compiling DALTON 2013.4
Replies: 3
Views: 8162

Re: Compiling DALTON 2013.4

hi and sorry for late answer. i admit that i don't see the problem.
the configuration detects both the BLAS and LAPACK so it is curious
that the linking fails. a fallback alternative is to use the builtin math libs
with --blas=builtin --lapack=builtin.
by bast
09 Dec 2014, 00:15
Forum: Running Dalton
Topic: geometry not converged
Replies: 1
Views: 3324

Re: geometry not converged

please consult the manual on page 194 (.MAX IT)
by bast
29 Nov 2014, 13:40
Forum: Installing Dalton
Topic: Compiling DALTON 2013.4
Replies: 3
Views: 8162

Re: Compiling DALTON 2013.4

dear Dmitriy, the errors indicate that the LAPACK detection or linking failed. can you please post the output produced by the setup script before you started to compile the code? it should print something about BLAS and LAPACK, these are the interesting lines. based on that we will debug further. be...
by bast
24 Nov 2014, 10:32
Forum: Installing Dalton
Topic: cmake 2.8 required
Replies: 6
Views: 13713

Re: cmake 2.8 required

not really keen on reinstalling my whole cluster. .......! ... which is not needed. "installing" cmake is basically just downloading precompiled binaries and setting the PATH variable. see also here: http://daltonprogram.org/installation/2013/general.html#what-to-do-if-cmake-is-not-available-or-too...
by bast
11 Nov 2014, 20:29
Forum: Running Dalton
Topic: Too many iterations in INTER!
Replies: 4
Views: 6001

Re: Too many iterations in INTER!

hi,
to add to this the best thing is to attach the output file
assuming that you use Dalton 2013. in this case the output
file echoes both input files. then we have much more information
about the calculation and don't have to guess in the dark.
best greetings,
radovan
by bast
02 Nov 2014, 10:52
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 18413

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

so i just tested this out of curiosity on linux. i downloaded ANO-RCC from the website in AcesII format and intuitively copied only the "relevant" part (without the comments and following blank lines) starting from the line "H:ANO-RCC" and ran into the same problem as mentioned further up: $ Basis c...
by bast
01 Nov 2014, 11:31
Forum: Running Dalton
Topic: adding more elements to ano-3 (attempting Cs w/ ano-RCC)
Replies: 19
Views: 18413

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

possibly a long shot:
can the problems be due to different treatment of newline characters?
sometimes i see strange effects when working with files on linux that come from
windows. on linux you can convert automatically with dos2unix and unix2dox.
by bast
17 Oct 2014, 22:18
Forum: General discussions
Topic: visualization of charge density
Replies: 3
Views: 7147

Re: visualization of charge density

hi Jia, yes that doesn't look good. IMO the problem is that you have computed with symmetry although you wanted to run without. the correct keyword is "Nosymmetry" and it is worrisome that Dalton happily continued/ignored the wrong "Nonsymmetry". the other problem is that *CUBE did not stop either w...
by bast
17 Oct 2014, 21:35
Forum: Running Dalton
Topic: Calculate extra excited state in TDDFT
Replies: 3
Views: 5293

Re: Calculate extra excited state in TDDFT

you can certainly restart form the converged SCF (using SIRIUS.RST)
but i don't think you can restart the excited state calculation
in the way you would like to.
by bast
16 Oct 2014, 18:11
Forum: General discussions
Topic: visualization of charge density
Replies: 3
Views: 7147

Re: visualization of charge density

dear Jia, according to the manual it's possible (p. 323): http://daltonprogram.org/www/resources/dalton2013manual.pdf i have never tried this but i assume that it is possible to visualize the generated cube file in any of the several programs which can read cube file format (molekel, avogadro, molde...
by bast
16 Oct 2014, 14:29
Forum: Bug reports
Topic: Correction to quadratic response restart from RESULTS.RSP
Replies: 1
Views: 6686

Re: Correction to quadratic response restart from RESULTS.RS

dear Perttu,
thanks a lot! your correction is now in the development
repository and will become part of the upcoming
2014 release.
best greetings,
radovan
by bast
28 Sep 2014, 13:38
Forum: Installing Dalton
Topic: I cannot abtain DALTON2013 personal licence
Replies: 6
Views: 11554

Re: I cannot abtain DALTON2013 personal licence

dear Xianzhen Zhang,
sorry for the troubles. I can confirm the problem. Unfortunately I cannot solve it myself
but we will inform you as soon as the problem is resolved.
best regards,
radovan
by bast
26 Sep 2014, 17:29
Forum: Running Dalton
Topic: interfacing with SAPT2012 and camcasp
Replies: 5
Views: 6476

Re: interfacing with SAPT2012 and camcasp

would you mind sharing your solution? this would help other people in same situation.
thanks,
radovan
by bast
17 Sep 2014, 22:14
Forum: Running Dalton
Topic: CC3 Excited state dipole moments
Replies: 1
Views: 3821

Re: CC3 Excited state dipole moments

i can confirm that the same happens
with the latest development version but haven't looked further
hoping that a CC expert will know more.
i ran this on Intel-compiled sequential code with threaded MKL.
crashes after few seconds.
by bast
28 Aug 2014, 22:04
Forum: Bug reports
Topic: ROHF response problems
Replies: 13
Views: 22319

Re: ROHF response problems

git bisect sounds neat. Does is work when the tests not in the repo as this is a new test? I made some brute force scanning and the last commit that works for me is ba66fee2e00612ece2d210dd07d5c46af1250aef from 2011-05-15 I hope that's a start for someone willing to have a look. To remember about t...
by bast
28 Aug 2014, 11:48
Forum: Bug reports
Topic: ROHF response problems
Replies: 13
Views: 22319

Re: ROHF response problems

this can be done semi- or even fully automatically with git bisect where you bisect
your way until you find the commit that broke it. with some luck the commit is relatively small
and then it will hopefully become clear why it broke.
radovan
by bast
18 Aug 2014, 11:37
Forum: Running Dalton
Topic: two-photon:the TPA cross section
Replies: 17
Views: 23531

Re: two-photon:the TPA cross section

hi,
but since the original authors have used Dalton 2.0, i would
ask the article authors for the their structure data and Dalton input files. then you should
be able to either reproduce exactly or identify the difference.
radovan
by bast
06 Aug 2014, 14:49
Forum: Installing Dalton
Topic: Dalton 2013 on Powerlinux
Replies: 7
Views: 15470

Re: Dalton 2013 on Powerlinux

first extract the tarball with "tar xzf". then with your software manager install CMake, BLAS and LAPACK libraries, as well as gfortran, gcc, and g++. then follow http://daltonprogram.org/installation/2013/index.html i have never used BOSS linux but i am confident that it should be possible. i also ...