General Questions 65 topics

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

Subject	Replies / Views	Last Post
D2h symmetry discrepancy between MRCC and DIRAC Topic started 2 years 8 months ago, by lixpas Last Post 2 years 8 months ago by lixpas	Replies:2 Views:1068	Last Post by lixpas 2 years 8 months ago
Symmetry of a transition density matrix Topic started 3 years 2 months ago, by leos Last Post 2 years 8 months ago by leos	Replies:5 Views:1989	Last Post by leos 2 years 8 months ago
CCSDT(Q)/vtz calculation for the He atom Topic started 2 years 10 months ago, by dolgonos Last Post 2 years 10 months ago by dolgonos	Replies:2 Views:1361	Last Post by dolgonos 2 years 10 months ago
Cfour interface Topic started 2 years 11 months ago, by dolgonos Last Post 2 years 11 months ago by kallay	Replies:1 Views:1329	Last Post by kallay 2 years 11 months ago
dirac interface-fatal in 'dirac mointegral export' Topic started 2 years 11 months ago, by wangf Last Post 2 years 11 months ago by kallay	Replies:3 Views:1485	Last Post by kallay 2 years 11 months ago
EOM-CC calculation from interface to DIRAC Topic started 2 years 11 months ago, by wangf44 Last Post 2 years 11 months ago by wangf44	Replies:2 Views:1662	Last Post by wangf44 2 years 11 months ago
multi-reference CI approaches with cfour Topic started 2 years 11 months ago, by yafuguan Last Post 2 years 11 months ago by kallay	Replies:1 Views:1403	Last Post by kallay 2 years 11 months ago
Dipole moment Topic started 3 years 3 months ago, by tamas821 Last Post 3 years 4 weeks ago by tamas821 1 2	Replies:8 Views:2948	Last Post by tamas821 3 years 4 weeks ago
How to restart transition density calculation? Topic started 3 years 3 months ago, by leos Last Post 3 years 3 months ago by leos	Replies:2 Views:1322	Last Post by leos 3 years 3 months ago
possible inaccuracies in calculating ECP integrals Topic started 3 years 5 months ago, by leos Last Post 3 years 5 months ago by leos	Replies:2 Views:1508	Last Post by leos 3 years 5 months ago
print Dominant CI coefficients for every root Topic started 4 years 2 weeks ago, by leos Last Post 3 years 6 months ago by leos	Replies:5 Views:1648	Last Post by leos 3 years 6 months ago
MOLPRO+MRCC run; is it stuck or proceeding okay Topic started 3 years 6 months ago, by jsimmie Last Post 3 years 6 months ago by kallay	Replies:3 Views:1700	Last Post by kallay 3 years 6 months ago
Spin-orbit ECP Topic started 3 years 8 months ago, by leos Last Post 3 years 8 months ago by kallay	Replies:1 Views:1194	Last Post by kallay 3 years 8 months ago
Convergence CCSDTQ Topic started 3 years 10 months ago, by nooijen Last Post 3 years 10 months ago by kallay	Replies:2 Views:1141	Last Post by kallay 3 years 10 months ago
Calculating Excited Electronic States using MRCC Topic started 4 years 3 weeks ago, by samstohme Last Post 3 years 11 months ago by samstohme 1 2 3	Replies:17 Views:5923	Last Post by samstohme 3 years 11 months ago
Calculating Excited Electronic States using MRCC Topic started 3 years 11 months ago, by samstohme Last Post 3 years 11 months ago by samstohme	Replies:0 Views:967	Last Post by samstohme 3 years 11 months ago
Calculating Excited Electronic States using MRCC Topic started 3 years 11 months ago, by samstohme Last Post 3 years 11 months ago by samstohme	Replies:0 Views:1164	Last Post by samstohme 3 years 11 months ago
Geometry Optimization with MRCC Topic started 3 years 11 months ago, by ccqc Last Post 3 years 11 months ago by kallay	Replies:1 Views:1438	Last Post by kallay 3 years 11 months ago
CC energy contributions Topic started 4 years 1 day ago, by szsmiga Last Post 4 years 19 hours ago by szsmiga	Replies:4 Views:1259	Last Post by szsmiga 4 years 19 hours ago
UHF Topic started 4 years 2 months ago, by pablod@fq.edu.uy Last Post 4 years 2 months ago by pablod@fq.edu.uy	Replies:2 Views:1087	Last Post by pablod@fq.edu.uy 4 years 2 months ago

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General Questions 65 topics

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