General Questions 124 topics

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

Subject	Replies / Views	Last Post
Symmetry of a transition density matrix Category: General Questions Topic started 8 years 1 month ago, by leos Last Post 7 years 7 months ago by leos	Replies:5 Views:4199	Last Post by leos 7 years 7 months ago
CCSDT(Q)/vtz calculation for the He atom Category: General Questions Topic started 7 years 9 months ago, by dolgonos Last Post 7 years 9 months ago by dolgonos	Replies:2 Views:3226	Last Post by dolgonos 7 years 9 months ago
Cfour interface Category: General Questions Topic started 7 years 10 months ago, by dolgonos Last Post 7 years 10 months ago by kallay	Replies:1 Views:3137	Last Post by kallay 7 years 10 months ago
dirac interface-fatal in 'dirac mointegral export' Category: General Questions Topic started 7 years 10 months ago, by wangf Last Post 7 years 10 months ago by kallay	Replies:3 Views:3261	Last Post by kallay 7 years 10 months ago
EOM-CC calculation from interface to DIRAC Category: General Questions Topic started 7 years 10 months ago, by wangf44 Last Post 7 years 10 months ago by wangf44	Replies:2 Views:3470	Last Post by wangf44 7 years 10 months ago
multi-reference CI approaches with cfour Category: General Questions Topic started 7 years 10 months ago, by yafuguan Last Post 7 years 10 months ago by kallay	Replies:1 Views:3284	Last Post by kallay 7 years 10 months ago
Dipole moment Category: General Questions Topic started 8 years 2 months ago, by tamas821 Last Post 8 years 1 day ago by tamas821 1 2	Replies:8 Views:9985	Last Post by tamas821 8 years 1 day ago
How to restart transition density calculation? Category: General Questions Topic started 8 years 2 months ago, by leos Last Post 8 years 2 months ago by leos	Replies:2 Views:3251	Last Post by leos 8 years 2 months ago
possible inaccuracies in calculating ECP integrals Category: General Questions Topic started 8 years 4 months ago, by leos Last Post 8 years 4 months ago by leos	Replies:2 Views:3114	Last Post by leos 8 years 4 months ago
print Dominant CI coefficients for every root Category: General Questions Topic started 8 years 11 months ago, by leos Last Post 8 years 5 months ago by leos	Replies:5 Views:3525	Last Post by leos 8 years 5 months ago
MOLPRO+MRCC run; is it stuck or proceeding okay Category: General Questions Topic started 8 years 5 months ago, by jsimmie Last Post 8 years 5 months ago by kallay	Replies:3 Views:3512	Last Post by kallay 8 years 5 months ago
Spin-orbit ECP Category: General Questions Topic started 8 years 7 months ago, by leos Last Post 8 years 7 months ago by kallay	Replies:1 Views:3199	Last Post by kallay 8 years 7 months ago
Convergence CCSDTQ Category: General Questions Topic started 8 years 9 months ago, by nooijen Last Post 8 years 9 months ago by kallay	Replies:2 Views:2900	Last Post by kallay 8 years 9 months ago
Calculating Excited Electronic States using MRCC Category: General Questions Topic started 8 years 11 months ago, by samstohme Last Post 8 years 10 months ago by samstohme 1 2 3	Replies:17 Views:13.6k	Last Post by samstohme 8 years 10 months ago
Calculating Excited Electronic States using MRCC Category: General Questions Topic started 8 years 10 months ago, by samstohme Last Post 8 years 10 months ago by samstohme	Replies:0 Views:2828	Last Post by samstohme 8 years 10 months ago
Calculating Excited Electronic States using MRCC Category: General Questions Topic started 8 years 10 months ago, by samstohme Last Post 8 years 10 months ago by samstohme	Replies:0 Views:3006	Last Post by samstohme 8 years 10 months ago
Geometry Optimization with MRCC Category: General Questions Topic started 8 years 10 months ago, by ccqc Last Post 8 years 10 months ago by kallay	Replies:1 Views:3458	Last Post by kallay 8 years 10 months ago
CC energy contributions Category: General Questions Topic started 8 years 11 months ago, by szsmiga Last Post 8 years 11 months ago by szsmiga	Replies:4 Views:3054	Last Post by szsmiga 8 years 11 months ago
UHF Category: General Questions Topic started 9 years 1 month ago, by pablod@fq.edu.uy Last Post 9 years 1 month ago by pablod@fq.edu.uy	Replies:2 Views:2979	Last Post by pablod@fq.edu.uy 9 years 1 month ago
singlet-triplet transitions (spin-flip) Category: General Questions Topic started 9 years 1 month ago, by leos Last Post 9 years 1 month ago by leos	Replies:2 Views:2895	Last Post by leos 9 years 1 month ago

Time to create page: 0.017 seconds

General Questions 124 topics

MRCC Login