Questions tagged [software]
For questions pertaining to software used by chemists for professional or academic purposes.
340
questions
1
vote
1answer
66 views
Titration curve equation/function
How can I create a graph of a titration curve (acid-base, strong or weak, not something specific), with an equation or a function. In other words, what is the equation that describes such a curve that ...
3
votes
0answers
50 views
How to determine occupied and closed orbitals for a Molpro CASSCF calculation? [migrated]
I am currently working with Molpro, to which I am completely new, trying to run some calculations on $\ce{PdO}$. From literature I have gathered that the ground state is given by $^3\Sigma^-$ state, ...
4
votes
1answer
156 views
ORCA: How to plot an adiabatic potential in dihydrogen H2 molecule?
I stared to study ORCA, and I try to obtain classical results for dihydrogen as for example. I need to get a starting point to understand what needs to be done.
So, How to plot an adiabatic potential ...
0
votes
1answer
47 views
How to get the coordinates or .cif file of β𝟏𝟐 𝐛𝐨𝐫𝐨𝐩𝐡𝐞𝐧𝐞 and χ𝟑 𝐛𝐨𝐫𝐨𝐩𝐡𝐞𝐧𝐞?
Can someone tell me how to draw the β𝟏𝟐 𝐛𝐨𝐫𝐨𝐩𝐡𝐞𝐧𝐞 and χ𝟑 𝐛𝐨𝐫𝐨𝐩𝐡𝐞𝐧𝐞 in Materials Studio or any other software? I've just started my project work, and I'm a beginner in this field.
...
-1
votes
1answer
51 views
How to draw “box”/square arrows in Chemdraw Prime 16.0?
I want to draw arrows like the one in the figure shown (with reagent a beside it) in ChemDraw 16.0
What is the best way to go about this?
I couldn't find anything like it in the arrow options in ...
6
votes
1answer
561 views
ChemDraw: how to change the default aromatic ring style for drawing from SMILES
I'm a beginner at ChemDraw.
I'd like to draw a molecule from SMILES and the ring bond should be drawn like the left image:
In my case, my image is drawn like the right image.
Is there any method to ...
2
votes
0answers
20 views
CP2K Spherical Cell
I'm trying to run a gas phase cluster calculation in CP2K. I want to create an outside force to constrain water molecules that are in the simulation within a radius of a central ion. I want to create ...
3
votes
0answers
46 views
Obtaining electron density from orbital information in the Molden format [closed]
I'm trying to obtain an electron density from orbital information written in the Molden format by the formula,
$$
\rho(\mathbf{r}) = \sum_{i}^{occ} |\phi_{i}(\mathbf{r})|^{2}.
$$
Is there any post-...
7
votes
1answer
51 views
Using RDKit to determine “nonring, nonterminal atoms”
I am a non-chemist using RDKit to determine the number of "nonring, nonterminal atoms" in a molecule.
I can't find anything in the RDKit documentation that helps with "nonterminal"....
8
votes
1answer
87 views
Using RDKit to count “RR, the number of rigid single or fused ring systems in the molecule”
I am a computer scientist, not a chemist, working with RDKit. I need to compute something described to me as "RR, the number of rigid single or fused ring systems in the molecule."
I know I ...
4
votes
1answer
61 views
Which quantum chemistry approximation to use?
I'm just getting started with quantum chemistry using some simple test problems. I have a few of the software packages installed (ASE, Psi4, GPAW etc) and everything is working - no issues with the ...
-1
votes
1answer
67 views
Install MOLDEN in MACOS Big Surf [closed]
I'm trying to install Molden in a MACOS Bigsurf.
The steps that I followed:
Install the compilers, gfortran,libraries, etc.
extract the source from molden page.
open the molden5.8 directory and from ...
3
votes
1answer
57 views
Gaussian16 Raman calculation from IR checkpoint file
I already did an IR frequency calculation for my molecule. Is there any possibility to just run a Raman frequency calculation with the chk file from my IR ...
3
votes
0answers
13 views
Correlating specific heat (Cp) of a substance with other substance on the basis of similar physio-chemical properties
I am modelling $\ce{H2O2}$ decomposition in ANSYS Chemkin-Pro and I have difficulty finding $C_p$ (specific heat at constant pressure) for liquid $\ce{H2O2}$ for various temperature ranges.
My ...
0
votes
1answer
154 views
Software for determining symmetry elements and point group of drawn molecules
The title represents my overall question. I would like to have a software that able to draw molecules (especially coordination complexes) and determine the symmetry elements and point group of the ...
0
votes
1answer
53 views
XSteam IF97 tables (MS Excel version) lack of inputs [closed]
I am using XSteam IF97 to evaluate steam power plant cycles.
However, I miss some important input options such as pressure as a function of entropy and temperature ("p_st()") - when I assume ...
1
vote
1answer
128 views
How to convert Excel comments to ChemDraw .cdx?
Not sure whether this might be a Superuser or StackOverflow question... but I hope some Chemist can help me with this.
I have an Excel table with cells which contain comments "by Cambridge Soft&...
1
vote
0answers
16 views
Inputting liquid species in chemkin pro
I have been trying to model various species decomposition/combustion in Chemkin Pro.
Chemkin only lets you to allow to input gas phase and surface site solid species in your input files, but I have ...
1
vote
0answers
29 views
Suggestions of GHS-compliant labelling software
Having amassed a rather large collection of reagents and products from previous years of chemistry experiments, I find rather annoying that their labels aren't even close to being standardized to the ...
13
votes
3answers
1k views
How can I draw alpha helices in ChemDraw?
I am trying to draw a polyisocyanopeptide with different kinds of monomeric units that intramolecularly interact with one another. However, I wanted to show these connections with its carbon backbone ...
5
votes
1answer
175 views
In the absence of a physical model, how can I use free software to visualize stereochemistry?
In a different question, the task was to turn a wedge-and-dash representation into a Fischer projection. This involved rotation of a fairly complex molecule - either as a physical model or a mental ...
0
votes
1answer
82 views
Computational chemistry software to generate files of cartesian coordinates and zmatrix of molecules
Is there any software that I can provide bond lengths, bond angles and torsion dihedrals of a molecule and generate an output file in the format of cartesian coordinates or zmatrix?
Example:
I would ...
3
votes
1answer
2k views
Which software to use to output molecular orbital diagrams? [closed]
I want to output a molecular orbital diagram. Can anyone recommend a software to do this? Also I searched for a python module, but didn't found a pure solution. Maybe I am using the wrong keywords.
I ...
4
votes
2answers
628 views
How to convert an XYZ file to Z-matrix?
I would like to generate a Z-matrix from the following XYZ file (C2H6dimer.xyz):
...
3
votes
0answers
116 views
Is there a Python module for calculating Ovality of a molecule?
Ovality gives a measure of how the shape of a molecule approaches a sphere (at one extreme) or a cigar shape (at the other). Ovality is described by a ratio of volume to area (see https://en.wikipedia....
5
votes
1answer
403 views
Alternative python modules to RDKit to convert SMILES to structure
Python module RDKit is great, but it cannot be installed by pip, and therefore it is difficult to use it sometimes in a virtual environment.
I am wondering that if ...
1
vote
1answer
288 views
An automated approach to visualize several xyz structures
I have several .xyz files (each composed of several molecules) and I'd like to find an automated way to visualize and save them. I'd appreciate any guidance.
5
votes
0answers
69 views
How do I display a potential energy surface with molden?
I calculated a gaussian scan job for propylcyclohexane with two dihedral angles. Now I want to display a potential energy surface for that molecule with molden. I am new to molden and only found the ...
4
votes
1answer
421 views
MolView is unable to generate correct 3D structure for hydroxypropadiene
MolView is unable to generate the correct structure of hydroxypropadiene. It instead generates the structure of acrolein (which has the same molecular formula). Why is this so? Is it because ...
2
votes
1answer
80 views
How to create .CIF file from DRX data in a paper, for compound not found in crystallographic database
I tried to recover a .CIF file with the crystal structure for the compound discussed in this 2006 paper, strontium hydroxide octahydrate - $\ce{Sr(OH)2·8H2O}$ - from Cambridge Crystallographic Data ...
1
vote
0answers
223 views
How do you optimize an organo-metalic compound containing cerium in in Gaussian?
I am trying to perform optimisation of the molecule attached. I need to get partial charges and frequencies. The issue is that it doesn't converge with following input:
...
-4
votes
1answer
39 views
Chemical simulation software for a person who is not in the chemistry field but has a basic knowledge about chemistry [closed]
In my research I need to see, if I mix chemical A with chemical B, then what is the outcome? if it's another chemical, then I need to see the resultant chemical's 1. Density 2. Melting point 3....
1
vote
0answers
171 views
How to fix 'error: hangup' in Gaussian 16 modredundant scan calcuation?
I have got a problem during my calculations with Gaussian 16. Everytime I start a job to scan the energy about 2 dihydrals I run into the following Error: hangup.
I ...
3
votes
1answer
69 views
I'd like to model some compounds with DFTB, but some elements don't have parameter files in the official site. Is there a workaround?
I was reading a bit about this technique, Density Functional based Tight binding (DFTB). It's claimed it can provide a speed improvement of several fold when compared to plain DFT, still giving ...
2
votes
0answers
79 views
What are the alternatives we have to the VEDA 4 vibrational energy distribution analysis software?
Said software is very useful when you need to assign the peaks in vibrational spectra to different vibrational modes found in a hessian calculation for a given molecule, as described in Jamróz, Michał ...
1
vote
1answer
186 views
Determine and draw planes and axes of symmetry of a molecule using software (VESTA or Mercury)
I designed the $\text{MoS}_2$ molecule (bilayer), with polytype 2H in the VESTA. My goal is to draw the plans and axes of symmetry of the bilayer set. According to the information in the literature, ...
1
vote
0answers
57 views
How to model the Belousov-Zhabotinsky (BZ) (in Maple) [closed]
I need to model the Belousov-Zhabotinsky reaction (or a different oscillating one). I found out about the Oregonator and the Brusselator reaction and now I want to model them in Maple (or similar ...
6
votes
3answers
362 views
What software was used to create these organic reaction scheme figures?
I am aware that software such as ChemDraw, ChemDoodle or MarvinSketch can be used to draw skeletal formulas and the like. But what can I use to draw (in a similarly professional way) reaction schemes, ...
3
votes
0answers
40 views
How does one calculate the electronic difference density in practice?
I am interested in calculating electronic difference density maps. These have been described for quite a long time by Bader and others. For example, below is the fourth of a series of papers which ...
6
votes
1answer
147 views
Are there any molecular modeling programs that can build materials made up of three or more elements into a cylindrical shape?
I would like to build a material similar to what is in the image below.
I have tried programs such as Material Studio, Quantum ATK, and VNL, but most of them can only do materials with 2 elements.
6
votes
1answer
89 views
Are there any semiempirical methods that work with heavy alkaline earth metals?
I did some research. Found some semiempirical methods that work even with heavy lanthanide compounds (RM1). But could not find any references to semiempirical methods compatible with the heavier ...
2
votes
1answer
523 views
How to reproduce the Gaussian 09 SDD basis set in Gamess-US?
I'm trying to migrate away from Gaussian 09, using Gamess-US instead for molecular modelling of some heavy alkaline earth metal complexes, using density functional theory (DFT). In some of my previous ...
2
votes
1answer
94 views
Software for simulating NMR spectra [duplicate]
I am wondering is there any open source software that predict NMR spectra by giving the chemical shift?
Something like Spinach library http://spindynamics.org/group/?page_id=12 (Matlab is not free, ...
3
votes
1answer
59 views
How to access implicit bond angles that don't appear in Gaussian's z-matrix input?
Suppose I have a Gaussian script to calculate the energy of a relatively large molecule like hexamethyldisiloxane:
...
7
votes
1answer
257 views
How to obtain curve energy and non-bonded interaction parameters (e.g. Lennard Jones parameters) with Gaussian?
I am parameterizing a force field and would need to obtain non-bonded interaction parameters of atoms (e.g., Lennard-Jones parameters).
My primary idea is to obtain a potential energy curve using the ...
3
votes
1answer
180 views
How to perform Mulliken population analysis by hand with GAMESS output?
I did a simple calculation on hydrogen fluoride with GAMESS and I wanted to reproduce the Mulliken population analysis for atomic orbitals.
A molecular orbital is a linear combination of atomic ...
4
votes
1answer
135 views
How to obtain the radial probability distribution function of a given orbital from a quantum chemical calculation?
I know that a very similar question has already been asked here and a very competent and useful answer has been provided (see here). However, that previous question was related to the total electron ...
3
votes
1answer
32 views
MOPAC: can we run THERMO immediately after the geometry optimzation?
With MOPAC, I am trying to set up single run with geometry optimization followed by calculation of THERMOdynamic parameters.
Is there viable way for that?
-1
votes
1answer
72 views
What are some software packages that allow visualization of molecules in 3D? [closed]
Could anyone suggest a good application or a software that helps visualise molecular structures in 3d?
I have tried a few applications like King Draw and molecular constructor but I want to know if ...
0
votes
0answers
70 views
Reaction energies of solids from quantum chemistry?
I was reading a paper by Catlow et al. [1], and they mentioned the dissolution of copper into copper ions, which is given by this equation:
$$\ce{Cu2O(s) + 2 h+ <=> Cu+(aq) + 1/2 O2(g)} \tag{...
