Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
Version 5.1.1 (03/09/2024).
[Program] psi4
in MOLDEN or PROGRAM=7
in m2a.ini.Version 5.1.0 (08/29/2023).
[Nval]
data block (suggested by Multiwfn) may be used for ECP basis sets.[Atoms]
block has been supported.Version 5.0.8 (07/01/2023).
Version 5.0.7 (04/23/2023).
ANSI
for colors in terminal.ALLMO
: abs(occ) is checked now, which is important for natural orbitals.Version 5.0.6 (11/12/2021).
Version 5.0.5 (07/23/2021).
[MO]
data block may be missing in some MOLDEN files, which is completed.nosupp
in m2a.ini
was omitted by mistake.-i
has been added.Version 5.0.4 (02/07/2021).
[CORE]
/[PSEUDO]
data block was omitted by mistake in subroutine ROADrv.[ATOMS]
data block.Version 5.0.3 (01/30/2021).
Version 5.0.2 (10/09/2020).
ReOrdAtm
has been merged into Molden2AIM and runs automatically.[PROGRAM] orca
in MOLDEN and program=1
in m2a.ini
are not needed in the case of the default title Molden file created by orca_2mkl for BaseName=...
.Version 5.0.0 (06/05/2020).
carsph=1
in m2a.ini
is required.$LCAOMO
and $FOCK
blocks will be printed in the NBO-47 file (nbopro=1
in m2a.ini
is required), so the Second Order Perturbation Theory Analysis may be performed by NBO for the RHF, UHF, RKS, and UKS types of wavefunctions.$FOCK
block exists in the NBO-47 file.Version 4.4.0 (05/27/2020).
edftyp=1
in m2a.ini
. Some test calculations of noble gas atoms with 22 functionals showed that PBE0 can reproduce the core densities of CCSD(T,full) with the best agreements.m2a.ini
may be generated automatically if it doesn't exist.Version 4.3.0 (02/09/2019).
[Program] crystal
in MOLDEN or PROGRAM=10
in m2a.ini.Version 4.2.1 (05/11/2018).
edftyp
in m2a.ini
: the default X2C/HF version by edftyp=0
(see W. Zou, Z. Cai, J. Wang, K. Xin, An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials, J. Comput. Chem. 2018, 39, 1697-1706) and the X2C/PBE0 version by edftyp=1
.> F90 -O3 edflib.f90 edflib-pbe0.f90 molden2aim.f90 -o molden2aim.exe
where F90
can be gfortran
, nvf90
(pgf90
), ifort
, or other Fortran90 compilers.
molden2aim.exe
and MOLDEN/Gabedit files into the same folder.[Program] program_name
line into the MOLDEN file, or edit the program
parameter in m2a.ini
(you can also setup other parameters there).[Core]
or [Pseudo]
segment into the MOLDEN/Gabedit file. See below for the format and examples.molden2aim.exe
, and then type in the MOLDEN/Gabedit file name.molden2aim.exe
and MOLDEN/Gabedit files into the same folder.[Program] program_name
line into the MOLDEN file, or edit the program
parameter in m2a.ini
(you can also setup other parameters there).[Core]
or [Pseudo]
segment into the MOLDEN/Gabedit file. See below for the format and examples.In the terminal, type in
./molden2aim.exe
and then type in the MOLDEN/Gabedit file name, or provide the MOLDEN/Gabedit file name in command line
./molden2aim.exe -i MOLDEN_FILE_NAME
In the case of ECP or MCP, a data block of [Core]
should be defined in the MOLDEN file. The format is
[Core]
Iatom : Ncore or Element: Ncore
...
where Ncore is the number of core electrons replaced by ECP or MCP. Atom/element with Ncore=0 can be ignored. For example, for a cluster with the atoms N_1, N_2, N_3, Pt_4, and Pt_5, it can be
[Core]
Pt: 60
N : 2
2 : 0
This means that the numbers of core electron are 60 in Pt_4 and Pt_5 and 2 in N_1 and N_3. In N_2 the number of core electron is set to 2 but then reset to 0. It is equivalent to
[Core]
1 : 2
3 : 2
4 : 60
5 : 60
Another way is to define a data block of [Pseudo]
in the MOLDEN file, which is supported by Molden. The format is
[Pseudo]
Name1 IAtom1 ZA1-Ncore1
Name2 IAtom2 ZA2-Ncore2
...
Starting from Version 5.1.0, the [Nval]
block suggested by Multiwfn may also be used.
[Nval]
Element1 nval1 (nval = ZA - Ncore)
Element2 nval2
...
Ghost atoms in the MOLDEN file may be specified by a prefix bq-
, a prefix ghost-
, a suffix -bq
, a suffix -ghost
(case insensitive), or atomic_number
= 0. In the following example, all the five carbon atoms are ghost ones.
[Atoms] AU
C 1 0 0.0000000 2.6361503 0.0000000
C-bq 2 6 -2.2829731 1.3180752 0.0000000
C-ghost 3 6 -2.2829731 -1.3180752 0.0000000
bq-C 4 6 0.0000000 -2.6361503 0.0000000
ghost-C 5 6 2.2829731 -1.3180752 0.0000000
...
MOLDEN (or GAB) files generated by the the following programs are fully or partly supported by Molden2AIM at present.
See readme.html for details.
Examples of applications can be found in W. Zou, D. Nori-Shargh, and J. E. Boggs, On the Covalent Character of Rare Gas Bonding Interactions: A New Kind of Weak Interaction, J. Phys. Chem. A 117, 207-212 (2013); Erratum: J. Phys. Chem. A 120, 2057-2057 (2016).
The EDF library (X2C/HF version) was published in W. Zou, Z. Cai, J. Wang, and K. Xin, An open library of relativistic core electron density function for the QTAIM analysis with pseudopotentials, J. Comput. Chem. 39, 1697-1706 (2018).