Questions tagged [multi-reference]
Apply this tag to questions about methods that use multiple determinants to construct the wave function, e.g. MCSCF, MR-PT, CASSCF, MR-CI, etc., questions about chemical systems that might require these methods.
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The active space of transition state of ch3oo+nh3 [closed]
I am trying to calculate the potential energy surface of the reaction:ch3oo+nh3=ch3ooh+nh2, because of the high T1 diagnostic value, the multireference method needs to be used in Molpro. I gave the ...
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What is the theoretical justification for state averaging in SA-CASSCF?
According to the molpro manual, section 7.3:
In order to compute excited states it is usually best to optimize the
energy average for all states under consideration. This avoids
root-flipping ...
- 44.3k
23
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2
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What exactly is meant by 'multi-configurational' and 'multireference'?
Some topics here have touched on this before (see 1, 2, 3), but I haven't found a clear definition yet.
I would like to know what exact property of the wave function these terms refer to. It would ...
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Charge Transfer and Multireference Methods
I have read in literature that systems that exhibit "high charge-transfer character" are best treated using multireference/multiconfigurational methods. Why is that? What makes such a system ...
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Is configuration interaction able to produce degenerate ground states?
I am new to multi-determinant theories. What motivates me in asking this question is the following observation: Consider the Dyson orbital of a $\ce{CO2}$ molecule whose axis is parallel to the $z$ ...
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How can I understand if my system has degenerate electronic configuration?
How can I understand if my system has degenerate electronic configuration?
I'm running some post-HF methods and in the meanwhile try to understand which is the most accurate method for my system. ...
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2
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What are the references in multi-reference methods? [closed]
There is this question: What exactly is meant by 'multi-configurational' and 'multireference'?
But I still don't understand what the multiple "references" are. I understand ...
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What is meant when people say a molecule has high multi-reference character?
I have read some other posts explaining what multi-reference and multi-configuration are with regards to the wave-function (such as What exactly is meant by 'multi-configurational' and 'multireference'...
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4
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How can I save and read the CI vector during CASSCF calculations in Gaussian?
I have searched through the GAUSSIAN 16 manual and have not been able to solve these two related issues:
(1) I want to be able to save the CI vector and load it as an initial guess for a different ...
- 44.3k
-2
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1
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How to specify complete active spaces in the Dalton software package? [closed]
What do the numbers for specifying the inactive and active space of a Dalton calculation mean?
For example, I do not understand what the following numbers refer to:
...
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7
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2
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What is a good (small) model system for ligand metal charge transfer practises?
I am looking for an easy to calculate model system in which I could see a ligand metal charge transfer. Basically I am looking for a model complex, that might have the metal/ligand in different ...
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How can I choose the right symmetry in CAS calculation using MOLCAS?
With $C_{2\mathrm{v}}$ symmetry and a closed shell configuration, how can I choose the occupation for each irreducible representation in the input file?
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9
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1
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What are complete active space methods and how are such spaces defined for molecules?
I am new to computational chemistry and would like to know about the active space and inactive space terminologies in MCSCF type calculations.
For understanding this I have four systems:
$\ce{H2O}$
...
- 44.3k
9
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2
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The difference between CASSCF and MCSCF methods
I'm not sure the exact difference between the MCSCF and CASSCF methods. I know that the CASSCF method proceeds by optimizing both the CSFs and MOs (I mean the coefficients), but I don't know if this ...
- 44.3k
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Why is no dynamical correlation recovered in the CASSCF method?
Configuration interaction is the only certain way to get a calculation to converge toward the exact solution of the many-body Schrödinger equation (within the approximations used for the framework of ...
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