Multiwfn forum / Quantum Chemistry

The G16 C.02 input files is not ran

dummy@example.com (saeed_E) — Tue, 22 Sep 2026 03:48:37 +0000

Dear Tian,
Thank you very much.

Sincerely,
Saeed

STEOM-DLPNO-CCSD for S1-T1 energy gap calculations input

dummy@example.com (Arivu) — Sun, 20 Sep 2026 16:28:28 +0000

Dear Prof. Tian,
Thank you so much for your answer and new suggestions for e^T code. I shall try them.
Regards
Arivu

Atomic radii and solute cavity options for SMD

dummy@example.com (sobereva) — Sun, 13 Sep 2026 11:38:06 +0000

1 You just need to use scrf=SMD, no additional keywords are needed.

2 For Br and I, I recommend to modify radii as mentioned in my blog article http://sobereva.com/613. For other elements, simply use the default radii in SMD should be OK.

For charged ions, uESE performs notably better than SMD, see http://sobereva.com/593. If you need better solvation energy of ions, using uESE instead is recommended.

3 I didn't take care of this parameter and thus cannot comment on it.

recent changes in CP2K

dummy@example.com (sobereva) — Fri, 21 Aug 2026 08:13:20 +0000

Dirk wrote:

Sorry for the repeated request, but there is still a remaining issue with the input generated by multiwfn:
*******************************************************************************
* ___ *
* / \ *
* [ABORT] The specified keyword 'TYPE' is not available anymore: The keyword *
* \___/ MOTION/CELL_OPT/TYPE has been removed because cell optimizations *
* | now always use DIRECT_CELL_OPT. *
* O/| *
* /| | *
* / \ input/input_parsing.F:262 *
*******************************************************************************

This issue has been solved in Multiwfn 2026.8.21

Imaginary frequency with relativistic X2C Hamiltonian in ORCA6.1.1

dummy@example.com (saeed_E) — Wed, 05 Aug 2026 18:36:27 +0000

Dear Tian,
The attached file includes the final and seemingly reasonable and scientific justification for the observed low negative imaginary frequency for TlF3...CA complex. Such a justification is based on the PES scan exactly along the negative normal mode using Gview.
I would be highly grateful if you kindly have a look and let me know your opinion.

Sincerely,
Saeed

CRUCIAL_explanations2.pdf

A very important question about http://sobereva.com/soft/adddiffuse

dummy@example.com (saeed_E) — Thu, 16 Jul 2026 11:55:55 +0000

Dear Tian,
Thank you very much.

Sincerely yours,
Saeed

Large gap between two methods used to measure S0-T1 excitation energy

dummy@example.com (sobereva) — Sat, 11 Jul 2026 21:27:28 +0000

delta-SCF result is more reliable.

1 delta-SCF itself is an iterative process, reaction field is intrinsically updated during the SCF iteration, so external iteration is never needed for consideration of solvent effect.

2 ORCA doesn't have this feature, this is one of evident limitations of ORCA (especially for studying CT excitation in solvent environment as linear response model performs poorly in this case). The corrected linear-response model that available in G16 is also not supported by ORCA.

Emission for fluorescein-type dyes

dummy@example.com (sobereva) — Sun, 21 Jun 2026 17:19:43 +0000

If in the actual situation the anionic dye is able to tightly bind counterion (strictly speaking, this can be confirmed by molecular dynamics simulation), your treatment is fully physically sound.

I suggest checking what is the nature of the low-energy transitions (>1000 nm) using hole-electron analysis in Multiwfn, which can provide valuable physical insight.

Also, don't forget to confirm that the reference state wavefunction is stable.

Calculation of parameters related to Circularly polarised phosphoresce

dummy@example.com (sobereva) — Thu, 11 Jun 2026 11:59:55 +0000

ananta wrote:

Thank you for the information, but I need the magnetic dipole moments also, can i get it from ORCA ? if yes please tell me how to get it.

Example:

------------------------------------------------------------------------------------------
                     CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS    
------------------------------------------------------------------------------------------
     Transition      Energy     Energy  Wavelength    R        MX        MY        MZ   
                      (eV)      (cm-1)    (nm)   (1e40*cgs)   (au)      (au)      (au)  
------------------------------------------------------------------------------------------
  0-1A  ->  1-1A    3.332995   26882.4   372.0    2.25885   0.02004   0.00002  -0.18886
...

MX MY MZ are components of transition magnetic dipole moment.

Problem of non-equilibrium solvation in SF-TDA

dummy@example.com (sobereva) — Thu, 28 May 2026 05:13:55 +0000

ORCA has an official forum, you can ask developer there about this question.

CP2K GAPW method failed to converge with all electron basis

dummy@example.com (sobereva) — Fri, 01 May 2026 08:00:09 +0000

Without special reasons, using Fermi-Dirac smearing is recommended.
All useful ways to facilitate SCF convergence have been collectively described and discussed in my blog article: http://sobereva.com/665

Some settings in your file are not reasonable or redundant. For example, ALPHA 0.01, is too aggressive. The settings to tune GAPW calculations are not necessary. Importantly, the cell is very small, and Pt slab it a conductor, considering k-point sampling is indispensable.

Frequency calculation in benzene dimer π–π stacking

dummy@example.com (alessiomacorano) — Tue, 14 Apr 2026 06:46:30 +0000

Dear Prof Tian Lu,

Thank you so much, this clears up the questions I had.

Thank you very much.

Alessio Macorano

Franc-Condon calculation error: low vibronic progression

dummy@example.com (sobereva) — Wed, 08 Apr 2026 20:21:42 +0000

This is an example of using redim=block, the first and second modes are ignored.

%oldchk=S0_optfreq.chk
#P freq(FCHT,readfc,readFCHT) geom=check

S0->S1 vibronic absorption

  0  1

reddim=block
Spectrum=HWHM=250

S1_optfreq.chk

1 2

Basis functions for 6-31G* used to fit SMD

dummy@example.com (sobereva) — Thu, 19 Mar 2026 19:16:17 +0000

Please only focused on how /auto affects relative energies, e.g. reaction energies and barriers. If this change is indeed significant, perhaps /auto in Gaussian is not well compatible with pseudopotential basis sets, it is suggested to use an all-electron basis set for TM instead and then check if the influence by /auto is in a reasonable range.

Advantages of (meta-)GGA functionals

dummy@example.com (sobereva) — Sun, 15 Mar 2026 20:56:48 +0000

Traditional pure functionals like PBE and TPSS nowdays have little value for calculating isolated systems, except for transition metal clusters. In addition, when PBE and TPSS are suitable for use, using r2SCAN instead is likely a better choice.