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41

Parallel Runs / ricc2 dipole moment calculation problem for MPI+amd nodes

« Last post by glebreto on February 15, 2024, 06:05:17 PM »

Dear all,

I am new at Turbomol and I am trying to perform ADC(2) or CC2 excited state calculation. I run on 2 architectures: x86_64 and em64t. The excitation energies are computed using the same input with em64t and MPI or SMP as the oscillator strength. Using x86_64 , the excitation energies are computed with the MPI or SMP, but only the SMP works when I ask for the oscillator strength. The MPI lead to memory issues, which is strange since it is only a small molecule with quite a large RAM available (128G).

Here is the inputs:

coord:
$coord  natoms=     2
    0.00000000000000      0.00000000000000     -0.02489783      cl
    0.00000000000000      0.00000000000000      2.38483140      h
$user-defined bonds
$end

control:
$coord    file=coord
$atoms
  basis =cc-pVDZ
  cbasis =cc-pVDZ
$symmetry c1
$denconv 1.d-8
$eht charge=0 unpaired=0
$ricc2
   adc(2)
   maxiter = 100
   mxdiis = 50
   conv=8
   iprint=5
$excitations
   irrep=a  multiplicity=1  nexc=4
   spectrum states=all operators=diplen
   maxiter = 100
   mxdiis = 50
   conv=8
$freeze
   defcore
$maxcor 70000 mib per_node
$end


and the submission file:
#!/bin/ksh
#$ -N turbomol
#$ -q batch
#$ -pe dmp* 32
#$ -l vendor=amd

module purge
export TURBODIR=/work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE                                                                                                         
export PATH=$TURBODIR/scripts:$PATH
export PARA_ARCH=MPI
export PATH=$TURBODIR/bin/`sysname`:$PATH

tmpdir='/tmp3/'${JOB_ID}'/TMP'
mkdir -p $tmpdir
export TURBOTMPDIR=$tmpdir

export PARNODES=2
export OMP_NUM_THREADS=2

echo $NSLOTS

ulimit -a

date
dscf &> dscf.out
ricc2 &> ricc2.out
date

and the beginning and end of the ricc2.out :

tmpdir in control file set to "/tmp3/2402/TMP".
This directory must exist and be writable by the master process (slave1).
STARTING ricc2 VIA YOUR QUEUING SYSTEM!
RUNNING PROGRAM /work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/ricc2_mpi.
/work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE/mpirun_scripts/IMPI/intel64/bin/mpirun -machinefile NodeFile.50523 -genv OMP_NUM_THREADS=2 -genv TURBODIR=/work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE -genv I_MPI_PIN=off -genv OMP_STACK_SIZE=256M -genv LD_LIBRARY_PATH=/beegfs/data/work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE/mpirun_scripts/IMPI/intel64//libfabric/lib:/beegfs/data/work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE/mpirun_scripts/IMPI/intel64//lib/release:/beegfs/data/work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE/mpirun_scripts/IMPI/intel64//lib:/work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE/libso/x86_64-unknown-linux-gnu_mpi /work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE/bin/x86_64-unknown-linux-gnu_mpi/ricc2_mpi
 this is node-proc. number 1 running on node part064.u-bourgogne.fr
 the total number of node-proc. spawned is  33
  parallel platform: MPP or cluster with fast interconnect

   OpenMP run-time library returned nthreads =  2

     Program not compiled with OMP parallelization
     ... only 1 thread can used...    0    2

 ricc2 (part064.u-bourgogne.fr) : TURBOMOLE rev. V7-8 compiled 22 Nov 2023 at 12:25:37
 Copyright (C) 2023 TURBOMOLE GmbH, Karlsruhe


    2024-02-15 17:48:55.656



                              R I C C 2 - PROGRAM

                          the quantum chemistry groups
                             at the universities in
                               Karlsruhe & Bochum
                                   Germany
-------------------------------
caled vector with:  0.983513025232158
renormalized left eigenvector  2
overlap (left|right):  1.0338E+00
scaled vector with:  9.8351E-01
 norm of right eigenvector:   1.00056976448406        1.01702333053144
 scaled vector with:  0.983261612570339
renormalized left eigenvector  3
overlap (left|right):  1.0343E+00
scaled vector with:  9.8326E-01
 norm of right eigenvector:   1.00065470833162        1.01825960571866
 scaled vector with:  0.982067828659689
renormalized left eigenvector  4
overlap (left|right):  1.0369E+00
scaled vector with:  9.8207E-01

      The semi-canonical algorithm will be used for densities


                    ========   CC DENSITY MODULE   ========

                      current wave-function model: ADC(2)

  calculating     4 xi densities

   a semicanonical algorithm will be used when possible

    density nr.      cpu/min        wall/min    L     R
   ------------------------------------------------------
 total memory allocated in ccn5den1:      1 Mbyte
 number of batches in I-loop:   2
 memory allocated per RI-intermediate in I-loop:   1 MByte
 memory allocated per RI-intermediate in j-loop:   1 MByte
 total memory allocated in cc_ybcont:   1 Mbyte
     time in cc_ybcont     cpu:  0.00 sec    wall:  0.00 sec    ratio:  1.0

-----
total memory allocated in ccn5den1:      1 Mbyte
 number of batches in I-loop:   2
 memory allocated per RI-intermediate in I-loop:   1 MByte
 memory allocated per RI-intermediate in j-loop:   1 MByte
 total memory allocated in cc_ybcont:   1 Mbyte
     time in cc_ybcont     cpu:  0.00 sec    wall:  0.00 sec    ratio:  1.0
 number of batches in I-loop:   2
 memory allocated per RI-intermediate in I-loop:   1 MByte
 memory allocated per RI-intermediate in j-loop:   1 MByte
 total memory allocated in cc_ybcont:   1 Mbyte
     time in cc_ybcont     cpu:  0.00 sec    wall:  0.00 sec    ratio:  1.0
 number of batches in I-loop:   2
 memory allocated per RI-intermediate in I-loop:   1 MByte
 memory allocated per RI-intermediate in j-loop:   1 MByte
 total memory allocated in cc_ybcont:   1 Mbyte
     time in cc_ybcont     cpu:  0.00 sec    wall:  0.00 sec    ratio:  1.0
         2             0.00            0.00    LE0    R0
 total memory allocated in ccn5den1:      1 Mbyte
Abort(403292676) on node 9 (rank 8 in comm 496): Fatal error in PMPI_Recv: Invalid tag, error stack:
PMPI_Recv(173): MPI_Recv(buf=0x2b6faeb1f7c0, count=1260, dtype=0x4c000829, src=1, tag=1048577, comm=0x84000002, status=0x7ffe3587d280) failed
PMPI_Recv(105): Invalid tag, value is 1048577
Abort(269074948) on node 10 (rank 9 in comm 496): Fatal error in PMPI_Recv: Invalid tag, error stack:
PMPI_Recv(173): MPI_Recv(buf=0x2b58b7625b40, count=1260, dtype=0x4c000829, src=1, tag=1048577, comm=0x84000002, status=0x7ffccfe71c80) failed
PMPI_Recv(105): Invalid tag, value is 1048577
-----
PMPI_Recv(105): Invalid tag, value is 1048577
Abort(805945860) on node 13 (rank 12 in comm 496): Fatal error in PMPI_Recv: Invalid tag, error stack:
PMPI_Recv(173): MPI_Recv(buf=0x2b4fef781840, count=1260, dtype=0x4c000829, src=1, tag=1048577, comm=0x84000002, status=0x7ffe3cb10f00) failed
PMPI_Recv(105): Invalid tag, value is 1048577
Abort(671728132) on node 18 (rank 17 in comm 496): Fatal error in PMPI_Recv: Invalid tag, error stack:
PMPI_Recv(173): MPI_Recv(buf=0x2b39ec0dc1c0, count=1260, dtype=0x4c000829, src=1, tag=1048577, comm=0x84000002, status=0x7ffd404f0200) failed
PMPI_Recv(105): Invalid tag, value is 1048577
Abort(671728132) on node 29 (rank 28 in comm 496): Fatal error in PMPI_Recv: Invalid tag, error stack:
PMPI_Recv(173): MPI_Recv(buf=0x2b634cd4b7c0, count=1260, dtype=0x4c000829, src=1, tag=1048577, comm=0x84000002, status=0x7fffa1659c00) failed
PMPI_Recv(105): Invalid tag, value is 1048577

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 50712 RUNNING AT part064.u-bourgogne.fr
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

Here is the output of the submission script:
Prologue begin
Starter begin : part064.u-bourgogne.fr(49194)
jeu. févr. 15 17:48:43 CET 2024
Version CentOS : 7.7
Starter(49194): PATH=/usr/ccub/sge/scripts:/tmp3/2402.1.batch:/work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE/bin/em64t-unknown-linux-gnu:/work/shared/icmub/TurboMole/TmoleX2024/TURBOMOLE/scripts:/soft/c7/gv/6.1.1/gv:/soft/c7/spack/0.18.0/packages/linux-centos7-haswell/gcc/11.2.0/gcc/4.8.5/g75x5bhqcqxorvp32f6vs2h3e4vb7tpm/bin:/usr/lib64/qt-3.3/bin:/soft/c7/modules/4.1.2/bin:/usr/ccub/sge-8.1.8/bin:/usr/ccub/sge-8.1.8/bin/lx-amd64:/user1/icmub/gu9875le/bin:/bin:/usr/bin:/usr/sbin:/etc:/usr/ccub/bin:/usr/local/bin:/user1/icmub/gu9875le/bin:.:/work/shared/icmub/bin:/soft/c7/gaussian/16avx2/g16/bsd:/soft/c7/gaussian/16avx2/g16/local:/soft/c7/gaussian/16avx2/g16/extras:/soft/c7/gaussian/16avx2/g16
Starter exec(49194) : '/usr/ccub/sge-8.1.8/ccub/spool/part064/job_scripts/2402'
32
time(cpu-seconds)    unlimited
file(blocks)         unlimited
coredump(blocks)     unlimited
data(KiB)            unlimited
stack(KiB)           unlimited
lockedmem(KiB)       unlimited
nofiles(descriptors) 1024
processes            unlimited
flocks               unlimited
sigpending           513331
msgqueue(bytes)      819200
maxnice              0
maxrtprio            0
address-space(KiB)   unlimited
jeu. févr. 15 17:48:44 CET 2024
jeu. févr. 15 17:49:01 CET 2024
Starter(49194): Return code=0
Starter end(49194)

Do you have some ideas?
Best,
Guillaume

42

Jobex: Structure Optimization and Molecular Dynamics / Re: Help with Setting Up Surface Hopping MD Calculations

« Last post by flzheng525 on February 04, 2024, 08:34:55 PM »

Hello,

Have you already found a solution to this problem? I also got the same problem. I would appreciate it very much if you can share your method to solve this problem.

Thanks a lot.
Alex

43

Escf and Egrad / egrad density difference (ed.plt)

« Last post by Helph on February 01, 2024, 09:30:38 AM »

Dear Turbomole users,
(before my question I give some context)

I am performing two-photon absorption calculations of an organic molecule. Now I would like to visualize the electron density difference and I have found in the manual that with egrad it is possible to do it.

1) So you would have to add in the control file the keywords:
$pointval
$soes
a    1
$exopt
a  1
(where 1 is the excitation you are interested to get) and after run egrad > egrad.out
with this I would get two files, ed.plt and td.plt. Being ed.plt the file that contains the information about density difference.


But also, if you check the escf.out file there is information about the the dominant contributions for each excitation. However, in the escf.out you would be able to see each transition separately along with the percentage in contribution (e.g. 1st excitation: HOMO --> LUMO 90%). If one plot the orbitals of those transitions, with the followong command:
$pointval mo 354-355 fmt=cub
(where 354 in HOMO and 355 LUMO)

one would also get the electron density difference.

My questions:
1) is there any difference between those two methods?
2)I am not interested in optimizing the structure of an excited state. Is it possible to use egrad without optimizing the structure of the excited state?

I've attached an image with both methods. There one can see that the electron density diff looks similar, but not the same.
Thanks

44

Ricc2 / Re: CC2 with COSMO for excited states

« Last post by shafikoff on January 22, 2024, 06:50:43 AM »

Dear Christof,

Are there any plans to implement CC2-COSMO for excited states in Turbomole in near future?

Thanks,
Marsel

45

ccsdf12 / Re: CCSDF12 for SO2 - basis set?

« Last post by yannickf on January 16, 2024, 04:15:20 PM »

Hi,

Unfortunately, there are no cabs at the given link. So, you have likely used a cbas (not a cabs) for the calculations. The cbas is intended for MP2, CC, RPA calculations but it is not designed as a cabs for F12. I would recommend using the available cabs with the cc basis sets.

There are four auxiliary basis sets in Turbomole:
1) jbas: RI-J with ground-state calculations at DFT/HF level.
2) jkbas: RI-K calculations.
3) cbas: RI calculations with correlated methods.
4) cabs: F12 calculations.

Best regards

46

ccsdf12 / Re: CCSDF12 for SO2 - basis set?

« Last post by fhim300 on January 16, 2024, 03:15:24 PM »

Thanks for the quick answer.
It worked. I found the right basis set here (http://cosmologic-services.de/basis-sets/basissets.php) and put it in the cabasen directory and my calculation was successful.

47

News and Announcements / TURBOMOLE V7.8 released

« Last post by uwe on January 16, 2024, 02:13:33 PM »

TURBOMOLE V7.8 has been released (December 2023)

see https://www.turbomole.org/turbomole/release-notes-turbomole-7-8/


New features

• Two-component DFT using periodic boundary conditions (module riper) for relativistic effects: energies, gradients, stress-tensor https://arxiv.org/abs/2305.03817
• Two-component SCF guess from (non-collinear) superposition of atomic densities https://arxiv.org/abs/2305.03817
• TDDFT-ris: two orders of magnitude speedup for hybrid TDDFT calculations with a minimal auxiliary basis-set
• Extended functionalities for frozen-density embedding (FDE):
  
  • fast FDE without supermolecular steps in dscf and ridft including OMP and MPI parallel versions
  • FDE(ECP) to account for Pauli repulsion
  • coupling to ricc2 and pnoccsd
  • arbitrary number of subsystem https://doi.org/10.1063/5.0100393 and https://doi.org/10.1021/acs.jctc.3c00347
• CC2 damped response theory (Complex Polarization Propagator) for the calculation of spectra in regions with high density of states
• damped linear response function for UV-vis and ECD https://doi.org/10.1063/5.0042759
• damped quadratic response function for MCD and other induced spectra https://doi.org/10.1021/acs.jctc.3c00536
• CC2 Faraday A term for magnetic circular dichroism (MCD) spectra of molecules with degenerate excited states, https://doi.org/10.1021/acs.jctc.3c00536
• Automatic conversion of electric field gradient (EFG) to nuclear quadrupole interaction (NQI) for EPR https://doi.org/10.1021/acs.jctc.1c01175
• EPR Euler transformations for g-tensor, HFC, EFG, NQI
• 1c g-tensor with common gauge origin to complement the GIAO results https://doi.org/10.1021/acs.jpca.2c03579
• Two-component NMR Shifts with X2C/DLU-X2C, including finnuc and mSNSO https://doi.org/10.1063/5.0171509
• Scalar-relativistic X2C/DLU-X2C NMR coupling constants, including finnuc https://doi.org/10.1021/acs.jctc.2c01248
• Zero-field splittings, supporting effective Pauli operator, SNSO, or SOMF, X2C/DLU-X2C available, including finnuc https://doi.org/10.26434/chemrxiv-2023-2kh59-v2
• hfacm script: Enhanced support for double hybrids and Adiabatic connection model functionals
• The range-separated local hybrid functional wLH22t (implemented for ground state DFT, TDDFT and gradient calculations) can be accessed by the wlh22t keyword. Note that the 7.7 version links to different parameters than finally published https://doi.org/10.1021/acs.jctc.2c00782
• rirpa: energy and analytical gradient for various sigma functionals https://doi.org/10.1063/5.0129524
• The new LH23pt local hybrid with improved performance for core properties, implemented for energies, gradients and TDDFT. https://doi.org/10.1002/jcc.27211
• Strong-correlation corrected local hybrids (scLH22ta, scLH22t, scLH23t-mBR, scLH23t-mBR-P) and strong-correlation corrected range-separated local hybrids (wLH23tE, wLH23tdE, wLH23tP, wLH23tdP, wLH23tB, wLH23tdB). https://doi.org/10.1063/5.0058917 , https://doi.org/10.1021/acs.jctc.2c00795 , https://doi.org/10.1063/5.0153463
• Time-reversal symmetry breaking GW and Bethe-Salpeter equation methods, https://doi.org/10.1021/acs.jctc.3c00156
• Natural virtual orbital generation, mainly for GW and BSE, https://doi.org/10.1063/5.0144469
• Assessment of core ionized and excited states from TD-DFT and GW-BSE using the CVS approximation, https://doi.org/10.1063/5.0160265
• Fast adaptive grid contour deformation GW methods (1c and 2c), https://doi.org/10.1063/5.0160265
• Quantum mechanical part of photonic device and multiscale modeling, https://doi.org/10.1002/adfm.202301093
• Quadratic response from the Bethe-Salpeter equation
• Support for gauge-invariant cMGGAs for excited-state gradients and dipole moments in egrad and support for MGGAs and gauge-invariant cMGGAs for (dynamic) hyperpolarizabilities and two-photon absorption cross-sections in escf https://doi.org/10.1021/acs.jctc.3c00259

Enhancements 

• Improved parallel (OpenMP) performance of periodic DFT (riper)
• Simplified COSMO input (automatic selection of dielectric constant and refractive index based on solvent name for many solvents)
• Add soscal throughout all spin-orbit features in ridft, rdgrad, escf, mpshift, riper
• Automatic orbitalshift for 2c SCF (previously automatic was read but ignored, i.e. closedshell shift was used) https://arxiv.org/abs/2305.03817
• Superposition of atomic densities: Hückel occupation https://arxiv.org/abs/2305.03817
• Automatic selection of isotopes for NMR and EPR according to experimental standards
• New flag $epr for simultaneous calculation of all EPR properties (HFC, g-tensor, EFG/NQI, ZFS) with restart option
• Compatibility with the “treams” package for the simulation of multiscale and photonic devices https://github.com/tfp-photonics/treams/tree/main
• Further improved seminumerical algorithms, improved available small grids
• All GW and BSE functionality is now fully available on GPUs
• Basis Sets:
• addition of pob-DZVP-rev2 and pob-TZVP-rev2 basis sets and the corresponding ECPs, useful for periodic DFT calculations with riper
• Dyall basis sets for the light elements
• added all basis sets and ECPs of Dolg
• restructured basen library for ECPs
• Fixes:
• fix NICS output for large distances and correct wording
• fix libxc output with D3 in aoforce
• fixed input for pseudospectral methods in mpshift, redirects to senex
• improved GIMIC interface, i.e. delete files which are not needed for GIMIC Version 2
• fixed memory leaks for LHF gradients
• fix DFT grids with fullshell in mpshift
• fix simultaneous use of $esenex and LHF in mpshift
• fix keyword $intsdebug
• fixed memory leaks in evib

TmoleX

• New method GW and excitation energies based on GW using BSE (Bethe-Salpeter Equations) available in the graphical user interface
• List of files to copy back from external runs is now customizable
• When working with several displays which use different scaling factors, users experienced issues with incorrect sizing of dialogs and missing scrollbars. These issues have been fixed and the UI should appear appropriately
• The default fonts and font sizes of the Solvation Chemistry application UIs was changed for better readability if scaling of the display is used
• The following third party libraries have been updated to a newer and/or bugfixed version: jogl library from 2.4.0 to 2.5.0-rc  ; CDK library from 2.7.1 to 2.8 ; Synthetica from 3.4.1 to 3.5.0 ; gson from 2.9.0 to 2.10.1 ; MariadbClient from 2.7.2 to 3.1.4 ; SQLite library 3.36.0.3 to 3.42.0.0 ; POI library from 5.2.2 to 5.2.3

48

ccsdf12 / Re: CCSDF12 for SO2 - basis set?

« Last post by yannickf on January 15, 2024, 06:51:59 PM »

Hi,


the complementary auxiliary basis (cabs) sets are stored in the directory cabasen. There is no cabs optimized for def2-TZVP for sulfur. However, cabs are available for the cc or Dunning basis sets such as aug-cc-pVTZ etc., these were downloaded from K.A. Peterson's homepage on July 27, 2009. So, you could also check Peterson's homepage for updates.

Best regards

49

ccsdf12 / CCSDF12 for SO2 - basis set?

« Last post by fhim300 on January 15, 2024, 05:30:07 PM »

Hi everyone,
I've got a probably very basic question on a CCSD-F12 computations on sulfur containing molecules (relatively new to TM and experimentalist... ). I followed the typical steps in 'define' just for SO2 for now, but there is a problem in reading in the (complementary auxiliary) basis set. Since my other computations on non-sulfur containing organic molecules work, I assume that the problem is the sulfur atom.
I attach the control and ccsdt.out files below.
Any advice? I couldn't find anything related in this forum or the rest of the web.

Thanks!

Here's the control file:

$title
$symmetry c1
$redundant    file=coord
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   on
 redundant  on
 cartesian  off
 global     off
 basis      off
$atoms
c  1-5,10                                                                      \
   basis =c def2-TZVP                                                          \
   cbas  =c def2-TZVP                                                          \
   cabs  =c def2-TZVP                                                          \
   jkbas =c def2-TZVP
h  6-9,11                                                                      \
   basis =h def2-TZVP                                                          \
   cbas  =h def2-TZVP                                                          \
   cabs  =h def2-TZVP                                                          \
   jkbas =h def2-TZVP
o  12                                                                          \
   basis =o def2-TZVP                                                          \
   cbas  =o def2-TZVP                                                          \
   cabs  =o def2-TZVP                                                          \
   jkbas =o def2-TZVP
$basis    file=basis
$scfmo   file=mos
$scfiterlimit      150
$scfconv        8
$thize     0.10000000E-04
$thime        5
$scfdamp   start=0.300  step=0.050  min=0.100
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor    500 MiB  per_core
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
   diag=default
$energy    file=energy
$grad    file=gradient
$forceapprox    file=forceapprox
$denconv     0.10000000E-06
$closed shells
 a       1-24                                   ( 2 )
$ricc2
  ccsd(t)
$rir12
  ansatz      2
  ccsdapprox  ccsd(f12*)
  no_f12metric
  r12model    B
  comaprox    F+K
  cabs        svd  1.0000E-08
  examp       fixed  noflip
  corrfac     LCG
  cabsingles  on
$lcg
  nlcg    6
  slater  1.4000
$last step     ccsdf12
$orbital_max_rnorm 0.31582111923619E-05
$last SCF energy change = -304.78228
$charge from dscf
          1.000 (not to be modified here)
$dipole from dscf
  x    -4.02680853050850    y     2.35939744126213    z     0.72774563654345    a.u.
   | dipole | =   12.0060583565  debye
$cabs file=auxbasis
$jkbas file=auxbasis
$cbas file=auxbasis
$last CCSD(T) energy change= -1.6330037
$end

And this is the ccsdt.out file:

   OpenMP run-time library returned nthreads =  1

 ccsdf12 (lv3clsclc036.xxx.com) : TURBOMOLE rev. compiled 20 Jun 2019 at 11:03:34
 Copyright (C) 2019 TURBOMOLE GmbH, Karlsruhe


    2024-01-15 16:15:41.977


          ************************************************************
          *                                                          *
          *              C C S D F 1 2   P R O G R A M               *
          *                                                          *
          *               the quantum chemistry groups               *
          *                  at the universities in                  *
          *            Karlsruhe, Bochum, Bristol & Mainz            *
          *                                                          *
          ************************************************************


   *-----------------------------------------------------------------------*
   |                     program will use  1 thread(s)                     |
   *-----------------------------------------------------------------------*


              +--------------------------------------------------+
              | Atomic coordinate, charge and isotop information |
              +--------------------------------------------------+

                    atomic coordinates            atom    charge  isotop
          4.88497890   -0.38271830   -1.84350079    o      8.000     0
          2.41787435   -0.02228989   -2.89170372    s     16.000     0
          0.27305503   -0.10970994   -1.24626815    o      8.000     0
 
       center of nuclear mass  :    2.49836366   -0.13413805   -2.21897945
       center of nuclear charge:    2.49844566   -0.13425200   -2.21829409

              +--------------------------------------------------+
              |               basis set information              |
              +--------------------------------------------------+

              we will work with the 1s 3p 5d 7f 9g ... basis set
              ...i.e. with spherical basis functions...

   type   atoms  prim   cont   basis
   ---------------------------------------------------------------------------
    o        2     24     14   def2-SVP   [3s2p1d|7s4p1d]
    s        1     36     18   def2-SVP   [4s3p1d|10s7p1d]
   ---------------------------------------------------------------------------
   total:    3     84     46
   ---------------------------------------------------------------------------

   total number of primitive shells          :   30
   total number of contracted shells         :   20
   total number of cartesian basis functions :   49
   total number of SCF-basis functions       :   46


 symmetry group of the molecule :   c1

 the group has the following generators :
   c1(z)

    1 symmetry operations found

 there are 1 real representations :   a   


   =========================================================================


     unrestricted open shell calculation for the wavefunction models:
               CCSD(T)    - CC Singles and Doubles With Pert. Triples Corr.


     global parameters for ricc2 program:

        hard restart (reuse of interm.) :  disabled
        soft restart (reuse of vectors) :  disabled
        threshold for vector function   :    0.100000E-05
        convergence threshold energy    :    0.100000E-06
        linear dependence threshold     :    0.100000E-13
        global print level              :      1
        maximum number of iterations    :   150
        maximum number DIIS vectors     :    10
        max. dim. of reduced space      :   100
        core memory limit (MB)          :  7000


     CCSD(T) energy only: Energy will be calculated directly from T3 amplitudes!

     Scratch Directory :


   =========================================================================
 
   ===============================================
   |   This is a calculation using explicitly    |
   |   correlated wavefunctions.                 |
   |   linear combination of gaussians (LCG)     |
   |          gamma =   1.400                    |
   |   exponent            coefficient           |
   |     0.4329640000000000  -0.2245714285714286 |
   |     1.9678399999999998  -0.2169285714285715 |
   |     7.0991199999999992  -0.1200714285714286 |
   |    23.8335999999999970  -0.0700785714285714 |
   |    89.9051999999999794  -0.0430285714285714 |
   |   498.6239999999999668  -0.0266142857142857 |
   ===============================================
 

    der. integral neglect threshold  :  0.10E-07
    integral neglect threshold       :  0.68E-10
    integral storage threshold THIZE :  0.10E-04
    integral storage threshold THIME :         5


                  +--------------------------------------------------+
                  |  Complementary Auxiliary Basis Set Information   |
                  +--------------------------------------------------+

              assign orbital basis set names as defaults
              read basis sets from /xxx/other/abmethod/tm//cabasen/

========================
 internal module stack:
------------------------
    ccsdf12
========================

 Problem reading basis set(s)
 ccsdf12 ended abnormally

50

Rirpa / Re: how to use sigma functionals in TM 7.8

« Last post by yannickf on January 12, 2024, 12:21:10 PM »

Dear Franz,

according to the code the following sigma functionals are available: "pbe_w1, pbe_s1_ pbe_s2, pbe0_w1, pbe0_s1, pbe0_s2, b3lyp_w1, tpss_w1, see J. Chem. Phys. 157, 114105 (2022)". I assume that you need to set the functional in the DFT section accordingly.

Best,

Yannick