## 70 Citations

### Ab initio Potential Energy Curve for the Ground State of Beryllium Dimer.

- ChemistryJournal of chemical theory and computation
- 2019

Large basis sets of Slater-type orbitals combined with high-level electronic structure methods including triple and quadruple excitations are applied and for the first time the leading-order quantum electrodynamics effects are fully incorporated for a many-electron molecule.

### Choosing a proper complete active space in calculations for transition metal dimers: ground state of Mn2 revisited.

- PhysicsPhysical chemistry chemical physics : PCCP
- 2008

It is shown that an additional sigma(g) orbital, originating from the atomic virtual 4p(z) orbitals, is essential for a proper description of static correlation in the (1)Sigma( g)(+) state of Mn(2).

### The ground-state potential energy function of a beryllium dimer determined using the single-reference coupled-cluster approach.

- Chemistry, PhysicsPhysical chemistry chemical physics : PCCP
- 2011

The vibration-rotation energy levels of Be(2) were predicted and found to be as accurate as those determined from the empirical potential energy function and the scalar relativistic and adiabatic effects were discussed.

### Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum.

- Physics, ChemistryThe Journal of chemical physics
- 2007

An analytical expression is found for the accurate ab initio potential energy curve of the fluorine molecule that has been determined in the preceding two papers. With it, the vibrational and…

### Accurate calculations of dissociation energies of weakly bonded He2 and Be2 molecules by MRCI method

- Chemistry, Physics
- 2010

The He2 and Be2 ground state potential curves have been calculated by extrapolating to an infinite basis BSSE corrected MRCI total energies obtained with large Gaussian basis sets, large reference…

### The Beryllium tetramer: profiling an elusive molecule.

- ChemistryThe Journal of chemical physics
- 2011

Perturbative estimates of the effect of quadruple excitations are found to be essential to computing accurate parameters for Be(2); however, they seem to exert a much smaller influence on the structure and energetics of Be(4).

### Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer.

- Physics, ChemistryThe Journal of chemical physics
- 2014

Overall, it is demonstrated that explicitly correlated density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods allow us to fully converge to the basis set and correlation limit of the non-relativistic Schrödinger equation in small molecules.

### Multi‐determinant trial functions in the determination of the dissociation energy of the beryllium dimer: Quantum Monte Carlo study

- Physics
- 2006

Both variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) are used to estimate the dissociation energy of Be2. The effect of using single- and multi-reference trial functions on…

### Ab initio calculations of weakly bonded He2 and Be2 molecules by MRCI method with pseudo-natural molecular orbitals

- Chemistry
- 2011

The X1Σ curves of He2 and Be2 have been calculated by extrapolating the BSSE corrected MRCI total energies obtained with large Gaussian basis sets, large reference configuration spaces, and…

## References

SHOWING 1-10 OF 41 REFERENCES

### Interatomic potential for theX1?+g state of Be2

- Chemistry
- 1996

An extended geminal model has been applied to determine the interatomic potential for the X1Σ+g state Be2. By adopting a [11s, 9p, 6d, 4f, 2g] contracted Gaussian-type basis, the following potential…

### SPECTROSCOPIC QUALITY AB INITIO POTENTIAL CURVES FOR CH, NH, OH AND HF. A CONVERGENCE STUDY

- Chemistry
- 1998

### Benchmark quality total atomization energies of small polyatomic molecules

- Chemistry
- 1997

Successive coupled-cluster [CCSD(T)] calculations in basis sets of spdf, spdfg, and spdfgh quality, combined with separate Schwartz-type extrapolations A+B/(l+1/2)α of the self-consistent field (SCF)…

### New Versions of Approximately Extensive Corrected Multireference Configuration Interaction Methods

- Computer Science
- 1996

Results of test calculations on water, Be2, Be/H2, ozone and NO2/HF systems are presented which show that these new methods are able to describe potential energy surfaces very accurately even if small, but qualitatively correct, reference spaces are used.

### Singlet and triplet energy surfaces of NiH2

- Chemistry, Physics
- 1983

Contracted CI calculations have been performed for the concerted dissociation of NiH2 into Ni and H2. All low‐lying states have been considered. The most important result of the calculations is that…