General Questions 106 topics

This is the place where you can put general questions/inquiries about MRCC related things.

Subject	Replies / Views	Last Post
Feature Request: Binary integrals! Topic started 3 years 2 months ago, by Nike Last Post 3 years 2 months ago by nagypeter	Replies:1 Views:1371	Last Post by nagypeter 3 years 2 months ago
DFT calcualtion without frozen core Topic started 3 years 2 months ago, by houqq Last Post 3 years 2 months ago by nagypeter	Replies:3 Views:1571	Last Post by nagypeter 3 years 2 months ago
Broken workflow for ROHF-CCSD Topic started 3 years 2 months ago, by SBehnle Last Post 3 years 2 months ago by SBehnle	Replies:2 Views:1426	Last Post by SBehnle 3 years 2 months ago
Speeding up the reading of data with HDF5 Topic started 3 years 5 months ago, by Nike Last Post 3 years 5 months ago by Nike	Replies:2 Views:1714	Last Post by Nike 3 years 5 months ago
Invalid number of roots! Topic started 3 years 6 months ago, by ONVentura Last Post 3 years 6 months ago by kallay	Replies:1 Views:1594	Last Post by kallay 3 years 6 months ago
Memory and number of processors Topic started 3 years 6 months ago, by ONVentura Last Post 3 years 6 months ago by ONVentura	Replies:4 Views:1740	Last Post by ONVentura 3 years 6 months ago
range-separated functionals with Libxc in MRCC give strange total energy? Topic started 3 years 6 months ago, by houqq Last Post 3 years 6 months ago by houqq	Replies:2 Views:1692	Last Post by houqq 3 years 6 months ago
B97M-V in MRCC shows problem (No NL VV10 correction?) Topic started 3 years 7 months ago, by houqq Last Post 3 years 7 months ago by kallay	Replies:1 Views:1624	Last Post by kallay 3 years 7 months ago
DFT rgrid setup Options (Gauss–Chebyshev quadrature) in MRCC manual has a typo? Topic started 3 years 7 months ago, by houqq Last Post 3 years 7 months ago by kallay	Replies:1 Views:1472	Last Post by kallay 3 years 7 months ago
An Efficient Hartree–Fock Implementation Topic started 3 years 9 months ago, by houqq Last Post 3 years 9 months ago by houqq	Replies:0 Views:3174	Last Post by houqq 3 years 9 months ago
Orbitals from Molpro for standalone MRCC Topic started 4 years 3 weeks ago, by negoty Last Post 3 years 9 months ago by nagypeter	Replies:3 Views:2127	Last Post by nagypeter 3 years 9 months ago
Can only read custom built fort.55 if scftype=RHF Topic started 3 years 11 months ago, by Nike Last Post 3 years 11 months ago by Nike	Replies:2 Views:1648	Last Post by Nike 3 years 11 months ago
ADC(2) NTOs Topic started 4 years 1 week ago, by phillipseeber Last Post 4 years 3 days ago by mesterdavid	Replies:3 Views:1817	Last Post by mesterdavid 4 years 3 days ago
Density from DF- and Local correlation methods Topic started 4 years 3 weeks ago, by WanJ Last Post 4 years 3 weeks ago by WanJ	Replies:2 Views:1702	Last Post by WanJ 4 years 3 weeks ago
CCSD(T) triples crash Topic started 4 years 1 month ago, by negoty Last Post 4 years 3 weeks ago by negoty	Replies:2 Views:1758	Last Post by negoty 4 years 3 weeks ago
Choice of reference determinant Topic started 4 years 1 month ago, by negoty Last Post 4 years 1 month ago by kallay	Replies:1 Views:1539	Last Post by kallay 4 years 1 month ago
CCSD convergence Topic started 4 years 1 month ago, by negoty Last Post 4 years 1 month ago by negoty 1 2	Replies:7 Views:4701	Last Post by negoty 4 years 1 month ago
About VV10NL in the MRCC Topic started 4 years 2 months ago, by Feng Yu Last Post 4 years 2 months ago by kallay	Replies:1 Views:1832	Last Post by kallay 4 years 2 months ago
Problem with standalone MRCC for big basis sets Topic started 4 years 4 months ago, by Nike Last Post 4 years 4 months ago by kallay	Replies:1 Views:1691	Last Post by kallay 4 years 4 months ago
HF solution of Cr2 Topic started 4 years 4 months ago, by graceus Last Post 4 years 4 months ago by kallay	Replies:1 Views:1792	Last Post by kallay 4 years 4 months ago

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General Questions 106 topics

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