|
Subject |
Started by |
Replies |
Views |
Last post  |
|
|
TPSS supported by escf?
|
marius
|
0
|
68
|
August 18, 2010, 04:13:57 PM
by marius
|
|
|
|
Error message from ESCF
|
slackenerny
|
3
|
1830
|
August 06, 2010, 08:15:23 PM
by uwe
|
|
|
|
TDDFT excited state optimization fails
|
basklau
|
1
|
1279
|
July 29, 2010, 10:08:18 PM
by doguapo
|
|
|
|
Excited state optimization failed in turbomole ( small HOMO LUMO gap )
|
ylniu
|
1
|
709
|
June 07, 2010, 10:02:32 AM
by Arnim
|
|
|
|
How to get the two body wave function of the electron-hole pair?
|
kmlin
|
0
|
297
|
March 22, 2010, 04:59:41 PM
by kmlin
|
|
|
|
Different excited state energy between a2u 200 and a2u 300 TDDFT calculation.
|
kmlin
|
1
|
609
|
January 15, 2010, 08:26:29 AM
by christof.haettig
|
|
|
|
dynpol: "RPA metric is ill-conditioned" when taking multiple frequencies
|
drew
|
2
|
1389
|
December 16, 2009, 10:48:08 AM
by Stephan
|
|
|
|
Comparison of dominant contributions calculated in Gaussian and Turbomole
|
doctor
|
1
|
616
|
November 24, 2009, 08:30:48 PM
by antti_karttunen
|
|
|
|
uncoupled polarizabilities
|
ccsdt
|
1
|
1091
|
September 14, 2009, 08:24:46 AM
by christof.haettig
|
|
|
|
transition dipole moment
|
arek1arek
|
3
|
1964
|
September 14, 2009, 08:19:57 AM
by christof.haettig
|
|
|
|
electrostatic properties of excited states
|
plato
|
0
|
1066
|
June 19, 2009, 12:44:00 PM
by plato
|
|
|
|
EGRAD and NBO
|
jchackett
|
1
|
923
|
May 28, 2009, 09:16:07 AM
by Arnim
|
|
|
|
Spin-Orbit coupling
|
plato
|
0
|
787
|
April 30, 2009, 09:38:58 PM
by plato
|
|
|
|
exited state polarizability
|
lsikk
|
2
|
1915
|
March 27, 2009, 02:57:09 PM
by christof.haettig
|
|
|
|
sign of transition dipole moment different passing from escf to egrad
|
acapobia
|
5
|
2533
|
March 10, 2009, 12:30:48 AM
by ylniu
|
|
|
|
How can I get transition density?
|
ylniu
|
0
|
829
|
March 10, 2009, 12:01:10 AM
by ylniu
|
|
|
|
triplet excitations with dft and hf
|
motago
|
2
|
1226
|
February 27, 2009, 01:26:02 AM
by motago
|
|
|
|
A question about optimazition with COSMO
|
tom2003cat
|
1
|
868
|
February 09, 2009, 09:30:32 AM
by uwe
|
|
|
|
problems with S1 optimization
|
jc3
|
1
|
1426
|
October 23, 2008, 12:03:43 PM
by Arnim
|
|
|
|
hyperpolarizability
|
onthefly
|
0
|
1744
|
July 24, 2008, 09:31:29 AM
by onthefly
|
 Topic you have posted in
Normal Topic
 Hot Topic (More than 15 replies)
 Very Hot Topic (More than 25 replies)
|
 Locked Topic
 Sticky Topic
 Poll
|
|
|
