VTSTTools

Moderator: moderators

New Topic

896 topics

Page 1 of 18
- Jump to page:
1
2
3
4
5
…
18
Next

Topics

Replies

Views

Last post

VTST 3.x code updates

Last post by graeme « Sat Mar 09, 2013 2:40 am
Replies: 11
by graeme » Mon Oct 01, 2012 11:25 pm

11 Replies

29785 Views

Last post by graeme
Sat Mar 09, 2013 2:40 am
VTST 2.x code updates

Last post by lcyin « Wed May 30, 2012 8:48 am
Replies: 30
by graeme » Sun Feb 25, 2007 4:16 pm
1

2

3
30 Replies

68548 Views

Last post by lcyin
Wed May 30, 2012 8:48 am
Energetically lower transition state leads to nonphysical KRA

Last post by graeme « Thu Oct 17, 2019 5:52 pm
Replies: 3
by tanmoy1989 » Mon Oct 14, 2019 10:20 pm

3 Replies

60 Views

Last post by graeme
Thu Oct 17, 2019 5:52 pm
CI-NEB not converging

Last post by graeme « Tue Oct 15, 2019 10:40 pm
Replies: 4
by ypochareddy » Thu Sep 26, 2019 1:40 am

4 Replies

157 Views

Last post by graeme
Tue Oct 15, 2019 10:40 pm
Variable $NumDOS in doslplot.pl

Last post by graeme « Tue Oct 15, 2019 2:50 pm
Replies: 3
by mbaeker » Mon Oct 14, 2019 10:28 am

3 Replies

27 Views

Last post by graeme
Tue Oct 15, 2019 2:50 pm
Strange problem with nebef.pl/nebspline.pl

Last post by alex.pozdev « Wed Oct 02, 2019 4:50 pm
Replies: 6
by alex.pozdev » Tue Oct 01, 2019 3:32 pm

6 Replies

364 Views

Last post by alex.pozdev
Wed Oct 02, 2019 4:50 pm
Daily Deals: An Innovative Shopping Fashion That Valued For Money

Last post by graeme « Tue Sep 03, 2019 12:55 pm

by graeme » Tue Sep 03, 2019 12:55 pm

0 Replies

366 Views

Last post by graeme
Tue Sep 03, 2019 12:55 pm
Can the VTST toolkit generate the Raman spectrum of a system?

Last post by naman_katyal « Mon Sep 02, 2019 3:41 am
Replies: 1
by jianmin » Mon Sep 02, 2019 12:46 am

1 Replies

231 Views

Last post by naman_katyal
Mon Sep 02, 2019 3:41 am
Please append version numbers to tarballs

Last post by graeme « Fri Aug 30, 2019 9:01 pm
Replies: 2
by alidayvn » Fri Aug 30, 2019 4:13 am

2 Replies

312 Views

Last post by graeme
Fri Aug 30, 2019 9:01 pm
Forces are not getting converged

Last post by graeme « Thu Aug 29, 2019 4:44 pm
Replies: 1
by priyanka » Thu Aug 29, 2019 3:35 pm

1 Replies

301 Views

Last post by graeme
Thu Aug 29, 2019 4:44 pm
I have a questions when it comes to aKMC script.

Last post by graeme « Tue Aug 13, 2019 2:48 am
Replies: 1
by gkdlzm » Mon Aug 12, 2019 11:26 am

1 Replies

437 Views

Last post by graeme
Tue Aug 13, 2019 2:48 am
CI-NEB: max force on atom vs TOTAL-FORCE

Last post by tranvt « Mon Aug 12, 2019 7:42 pm
Replies: 5
by tranvt » Thu Aug 08, 2019 1:29 pm

5 Replies

607 Views

Last post by tranvt
Mon Aug 12, 2019 7:42 pm
Using NEB method with gas-phase species

Last post by graeme « Sun Aug 11, 2019 2:19 am

by graeme » Sun Aug 11, 2019 2:19 am

0 Replies

611 Views

Last post by graeme
Sun Aug 11, 2019 2:19 am
special DOS

Last post by tranvt « Fri Aug 09, 2019 11:47 am
Replies: 1
by katiequinn » Fri Aug 09, 2019 3:39 am

1 Replies

264 Views

Last post by tranvt
Fri Aug 09, 2019 11:47 am
Dimer calculation -consistent high torque

Last post by sxd375 « Thu Aug 08, 2019 4:29 pm
Replies: 7
by sxd375 » Sun Jul 28, 2019 2:17 pm

7 Replies

810 Views

Last post by sxd375
Thu Aug 08, 2019 4:29 pm
cNEB Diverges in specific images

Last post by RonenKru « Fri Jul 26, 2019 12:17 pm
Replies: 2
by RonenKru » Sat Jul 13, 2019 1:07 pm

2 Replies

490 Views

Last post by RonenKru
Fri Jul 26, 2019 12:17 pm
Forces are not minimized even after many steps during CINEB calculation

Last post by dhossain « Mon Jul 15, 2019 7:09 am
Replies: 2
by dhossain » Thu Jul 11, 2019 8:18 pm

2 Replies

549 Views

Last post by dhossain
Mon Jul 15, 2019 7:09 am
Can a DynMat calculation for an isolated molecule be done?Can a DynMat calculation for an isolated molecule be done?

Last post by graeme « Fri Jul 05, 2019 1:57 pm
Replies: 1
by huuanh2811 » Fri Jul 05, 2019 4:11 am

1 Replies

659 Views

Last post by graeme
Fri Jul 05, 2019 1:57 pm
Cl-NEB calculation problem

Last post by graeme « Mon Jun 17, 2019 1:25 pm
Replies: 3
by wenqi » Mon Jun 17, 2019 6:33 am

3 Replies

1018 Views

Last post by graeme
Mon Jun 17, 2019 1:25 pm
copyright?

Last post by graeme « Sun Jun 02, 2019 2:43 pm
Replies: 1
by tg857181 » Sun Jun 02, 2019 1:51 pm

1 Replies

593 Views

Last post by graeme
Sun Jun 02, 2019 2:43 pm
system very near to the ground state

Last post by mmg016 « Thu May 09, 2019 12:19 pm
Replies: 4
by mmg016 » Wed May 01, 2019 5:11 pm

4 Replies

1309 Views

Last post by mmg016
Thu May 09, 2019 12:19 pm
During a TS search, freeze the catalyst or not ?

Last post by jianmin « Tue Apr 30, 2019 7:09 am
Replies: 2
by jianmin » Sun Apr 28, 2019 2:30 am

2 Replies

1015 Views

Last post by jianmin
Tue Apr 30, 2019 7:09 am
how to avoid dimer search leading to TS with high barrier

Last post by graeme « Tue Apr 09, 2019 1:25 pm
Replies: 1
by licondam » Tue Apr 09, 2019 6:02 am

1 Replies

871 Views

Last post by graeme
Tue Apr 09, 2019 1:25 pm
spin polarised calculation with HSE

Last post by tdh10 « Fri Apr 05, 2019 8:39 am

by tdh10 » Fri Apr 05, 2019 8:39 am

0 Replies

1289 Views

Last post by tdh10
Fri Apr 05, 2019 8:39 am
Error in Dynamical Matrix run

Last post by sinfire « Wed Apr 03, 2019 11:41 am
Replies: 1
by sinfire » Wed Apr 03, 2019 8:59 am

1 Replies

745 Views

Last post by sinfire
Wed Apr 03, 2019 11:41 am
[DYNAMICAL MATRIX] Format of DISPLACECAR

Last post by graeme « Tue Apr 02, 2019 12:14 pm
Replies: 1
by sinfire » Tue Apr 02, 2019 4:39 am

1 Replies

731 Views

Last post by graeme
Tue Apr 02, 2019 12:14 pm
negative d-band center

Last post by graeme « Sun Mar 17, 2019 4:10 pm
Replies: 1
by mmg016 » Sun Mar 17, 2019 7:05 am

1 Replies

883 Views

Last post by graeme
Sun Mar 17, 2019 4:10 pm
Dimer method vs NEB

Last post by graeme « Wed Mar 06, 2019 3:33 pm
Replies: 1
by lexa » Wed Mar 06, 2019 8:54 am

1 Replies

964 Views

Last post by graeme
Wed Mar 06, 2019 3:33 pm
NEB calculation seems to be tremendously slow

Last post by graeme « Thu Feb 21, 2019 1:21 pm
Replies: 1
by Rainbow » Thu Feb 21, 2019 1:05 pm

1 Replies

1013 Views

Last post by graeme
Thu Feb 21, 2019 1:21 pm
Increasing K Points of Saddle Image from CINEB with Dimer Method

Last post by graeme « Thu Dec 20, 2018 9:17 pm
Replies: 1
by cgroome » Wed Dec 19, 2018 4:45 am

1 Replies

4114 Views

Last post by graeme
Thu Dec 20, 2018 9:17 pm
bond-boost method

Last post by LukeGu11 « Thu Dec 20, 2018 5:06 am
Replies: 2
by LukeGu11 » Thu Dec 20, 2018 2:45 am

2 Replies

3481 Views

Last post by LukeGu11
Thu Dec 20, 2018 5:06 am
SSNEB failed

Last post by ColinDCG « Sat Dec 15, 2018 3:17 am
Replies: 2
by ColinDCG » Thu Dec 13, 2018 1:06 am

2 Replies

3645 Views

Last post by ColinDCG
Sat Dec 15, 2018 3:17 am
Should ICHAIN must set to use VTSTTOOLS?

Last post by ColinDCG « Thu Dec 06, 2018 3:16 am
Replies: 2
by ColinDCG » Thu Nov 29, 2018 9:08 am

2 Replies

4785 Views

Last post by ColinDCG
Thu Dec 06, 2018 3:16 am
Vinyard formula in Arrhenius Eq. dymprefactor.pl

Last post by graeme « Mon Dec 03, 2018 5:58 pm
Replies: 3
by microomran » Mon Dec 03, 2018 1:46 pm

3 Replies

4252 Views

Last post by graeme
Mon Dec 03, 2018 5:58 pm
Hydrogen association dynamic matrix

Last post by microomran « Mon Dec 03, 2018 1:17 pm
Replies: 7
by microomran » Fri Nov 23, 2018 8:54 pm

7 Replies

5716 Views

Last post by microomran
Mon Dec 03, 2018 1:17 pm
Convergence Problem

Last post by weiyidan « Mon Dec 03, 2018 9:11 am
Replies: 3
by weiyidan » Fri Nov 30, 2018 1:33 pm

3 Replies

4203 Views

Last post by weiyidan
Mon Dec 03, 2018 9:11 am
no TS found when the cNEB is over

Last post by graeme « Fri Nov 30, 2018 4:05 am
Replies: 7
by hakuna » Wed Nov 21, 2018 8:01 am

7 Replies

6168 Views

Last post by graeme
Fri Nov 30, 2018 4:05 am
force is always zero when running nebef.pl

Last post by graeme « Thu Nov 22, 2018 4:05 am
Replies: 1
by hariharan » Wed Nov 21, 2018 11:22 pm

1 Replies

2824 Views

Last post by graeme
Thu Nov 22, 2018 4:05 am
Missing "At_d" and "W_pv" in PBE_54

Last post by graeme « Wed Nov 21, 2018 7:18 pm
Replies: 1
by Hanmei_Tang » Wed Nov 21, 2018 1:51 pm

1 Replies

2844 Views

Last post by graeme
Wed Nov 21, 2018 7:18 pm
Speeding up calculation

Last post by Hopper1313 « Tue Nov 20, 2018 4:33 pm

by Hopper1313 » Tue Nov 20, 2018 4:33 pm

0 Replies

4062 Views

Last post by Hopper1313
Tue Nov 20, 2018 4:33 pm
nebmake.pl problem

Last post by john84 « Tue Nov 20, 2018 2:07 pm

by john84 » Tue Nov 20, 2018 2:07 pm

0 Replies

3951 Views

Last post by john84
Tue Nov 20, 2018 2:07 pm
Is there any way to create non-overlapping images for NEB?

Last post by nokimann « Sat Nov 17, 2018 9:08 pm
Replies: 2
by nokimann » Sat Nov 17, 2018 9:21 am

2 Replies

3207 Views

Last post by nokimann
Sat Nov 17, 2018 9:08 pm
IDPP interpolation using VTSTTools

Last post by graeme « Fri Nov 16, 2018 1:20 pm
Replies: 3
by Abid » Thu Nov 15, 2018 4:13 pm

3 Replies

3578 Views

Last post by graeme
Fri Nov 16, 2018 1:20 pm
Force convergence problem

Last post by graeme « Mon Nov 05, 2018 1:15 pm
Replies: 2
by xi007 » Mon Nov 05, 2018 2:38 am

2 Replies

3549 Views

Last post by graeme
Mon Nov 05, 2018 1:15 pm
No transition state found

Last post by graeme « Mon Nov 05, 2018 1:14 pm
Replies: 1
by lexa » Mon Nov 05, 2018 3:41 am

1 Replies

2796 Views

Last post by graeme
Mon Nov 05, 2018 1:14 pm
How to use the script?

Last post by graeme « Thu Oct 18, 2018 1:00 pm
Replies: 5
by lemon » Wed Oct 17, 2018 2:17 am

5 Replies

23547 Views

Last post by graeme
Thu Oct 18, 2018 1:00 pm
Divergence of NEB calculation

Last post by nokimann « Sun Oct 14, 2018 3:37 pm
Replies: 13
by nokimann » Sun Sep 16, 2018 1:11 pm

13 Replies

13064 Views

Last post by nokimann
Sun Oct 14, 2018 3:37 pm
Endpoints symmetry for NEB calculations

Last post by alex.pozdev « Sun Oct 14, 2018 1:30 am
Replies: 2
by alex.pozdev » Thu Oct 11, 2018 2:48 pm

2 Replies

3467 Views

Last post by alex.pozdev
Sun Oct 14, 2018 1:30 am
Transition state calculation for wealy bound molecules

Last post by microomran « Tue Oct 09, 2018 6:52 pm
Replies: 18
by microomran » Wed Sep 12, 2018 3:27 am
1

2
18 Replies

12854 Views

Last post by microomran
Tue Oct 09, 2018 6:52 pm
NEB still not convergence

Last post by ColinDCG « Tue Oct 09, 2018 11:00 am
Replies: 2
by ColinDCG » Mon Oct 08, 2018 6:56 am

2 Replies

3693 Views

Last post by ColinDCG
Tue Oct 09, 2018 11:00 am

New Topic

896 topics

Page 1 of 18
- Jump to page:
1
2
3
4
5
…
18
Next

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum