The CASINO program

New Topic

171 topics

Topics

Replies

Views

Last post

pressure and temperature

Last post by Subhodip_Chatterjee « Thu Jun 04, 2015 9:26 am
Replies: 2
by Subhodip_Chatterjee » Thu Jun 04, 2015 8:19 am

2 Replies

15082 Views

Last post by Subhodip_Chatterjee
Thu Jun 04, 2015 9:26 am
gaussiantoqmc

Last post by Subhodip_Chatterjee « Wed Jun 03, 2015 9:52 am
Replies: 2
by Subhodip_Chatterjee » Wed Jun 03, 2015 8:11 am

2 Replies

15593 Views

Last post by Subhodip_Chatterjee
Wed Jun 03, 2015 9:52 am
CASSCF computation

Last post by Katharina Doblhoff « Fri May 29, 2015 6:14 pm
Replies: 8
by s.nasiri » Sun May 24, 2015 6:34 am

8 Replies

34230 Views

Last post by Katharina Doblhoff
Fri May 29, 2015 6:14 pm
CASINO on scratch directory

Last post by Mike Towler « Tue May 26, 2015 7:06 am
Replies: 1
by Katharina Doblhoff » Mon May 25, 2015 4:08 pm

1 Replies

13653 Views

Last post by Mike Towler
Tue May 26, 2015 7:06 am
Pseudopotential problems

Last post by Vladimir_Konjkov « Thu May 21, 2015 7:28 am
Replies: 2
by Yun_Pen_Wang » Tue Aug 12, 2014 3:39 am

2 Replies

19768 Views

Last post by Vladimir_Konjkov
Thu May 21, 2015 7:28 am
Cubane (C8H8) VMC

Last post by Mike Towler « Sun Apr 19, 2015 9:05 pm
Replies: 7
by Vladimir_Konjkov » Thu Apr 16, 2015 1:21 pm

7 Replies

38180 Views

Last post by Mike Towler
Sun Apr 19, 2015 9:05 pm
a sharp rise in energy

Last post by Mike Towler « Fri Mar 27, 2015 4:41 pm
Replies: 5
by s.nasiri » Sun Mar 22, 2015 4:05 pm

5 Replies

24352 Views

Last post by Mike Towler
Fri Mar 27, 2015 4:41 pm
FREE_ORBS ?

Last post by Sharma_Omprakash « Fri Mar 27, 2015 8:22 am
Replies: 4
by Sharma_Omprakash » Wed Mar 25, 2015 9:13 am

4 Replies

20630 Views

Last post by Sharma_Omprakash
Fri Mar 27, 2015 8:22 am
Questions on Ps2 example

Last post by Neil Drummond « Tue Mar 24, 2015 5:18 am
Replies: 1
by Dmitry_Zvezhinsky » Sat Mar 21, 2015 10:16 am

1 Replies

13796 Views

Last post by Neil Drummond
Tue Mar 24, 2015 5:18 am
Unrecognized value of INTERACTION.

Last post by vallico « Thu Mar 19, 2015 5:21 pm
Replies: 7
by Kolodziejczyk » Thu Mar 19, 2015 4:40 pm

7 Replies

30417 Views

Last post by vallico
Thu Mar 19, 2015 5:21 pm
Spin-orbit pseudopotential

Last post by perez2014 « Tue Mar 10, 2015 1:58 pm
Replies: 2
by varelse » Sun Aug 03, 2014 2:25 pm

2 Replies

21018 Views

Last post by perez2014
Tue Mar 10, 2015 1:58 pm
LOCPOT = local_energy.dat

Last post by Neil Drummond « Tue Mar 03, 2015 3:57 pm
Replies: 1
by Ryan_McAvoy » Mon Mar 02, 2015 4:11 pm

1 Replies

14274 Views

Last post by Neil Drummond
Tue Mar 03, 2015 3:57 pm
Is the Newest Standard CASINO Program CASINO_2.12.1

Last post by Mike Towler « Fri Feb 27, 2015 3:33 pm
Replies: 1
by Xiong_Yan » Fri Feb 27, 2015 3:22 pm

1 Replies

14454 Views

Last post by Mike Towler
Fri Feb 27, 2015 3:33 pm
PTM Utility

Last post by Kayahan « Mon Feb 23, 2015 2:09 am
Replies: 2
by Kayahan » Wed Feb 18, 2015 9:35 pm

2 Replies

17123 Views

Last post by Kayahan
Mon Feb 23, 2015 2:09 am
Questions on the structure of Gaussian-type orbitals w.f.

Last post by Mike Towler « Tue Jan 27, 2015 2:11 am
Replies: 1
by Dmitry_Zvezhinsky » Mon Jan 26, 2015 7:12 pm

1 Replies

14827 Views

Last post by Mike Towler
Tue Jan 27, 2015 2:11 am
scaling of casino

Last post by Katharina Doblhoff « Mon Dec 01, 2014 3:07 pm
Replies: 4
by Katharina Doblhoff » Fri Nov 28, 2014 1:59 pm

4 Replies

21337 Views

Last post by Katharina Doblhoff
Mon Dec 01, 2014 3:07 pm
varmin_linjas stops execution

Last post by Neil Drummond « Fri Nov 28, 2014 11:56 pm
Replies: 1
by Katharina Doblhoff » Wed Nov 26, 2014 10:21 am

1 Replies

13949 Views

Last post by Neil Drummond
Fri Nov 28, 2014 11:56 pm
bwfn from pw-scf

Last post by Katharina Doblhoff « Fri Nov 28, 2014 1:14 pm
Replies: 1
by Katharina Doblhoff » Wed Nov 19, 2014 11:38 am

1 Replies

14552 Views

Last post by Katharina Doblhoff
Fri Nov 28, 2014 1:14 pm
Hugepages error

Last post by Mike Towler « Mon Nov 17, 2014 5:09 pm
Replies: 1
by Kayahan » Tue Nov 11, 2014 7:35 pm

1 Replies

15772 Views

Last post by Mike Towler
Mon Nov 17, 2014 5:09 pm
Reblock convergence with large number of walkers

Last post by Neil Drummond « Mon Oct 06, 2014 9:56 pm
Replies: 1
by Kayahan » Mon Oct 06, 2014 5:01 pm

1 Replies

14659 Views

Last post by Neil Drummond
Mon Oct 06, 2014 9:56 pm
backflow transformation for N2

Last post by Fan_Wang « Tue Sep 30, 2014 4:18 am
Replies: 2
by Fan_Wang » Sun Sep 28, 2014 3:41 am

2 Replies

17712 Views

Last post by Fan_Wang
Tue Sep 30, 2014 4:18 am
Molecular Density?

Last post by varelse « Sun Sep 28, 2014 11:00 pm
Replies: 3
by Kayahan » Sat Sep 27, 2014 3:08 pm

3 Replies

20489 Views

Last post by varelse
Sun Sep 28, 2014 11:00 pm
Question from kindergarten – electron in a potential well

Last post by Dmitry_Zvezhinsky « Sat Sep 27, 2014 12:29 pm
Replies: 1
by Dmitry_Zvezhinsky » Sat Aug 30, 2014 7:24 pm

1 Replies

15229 Views

Last post by Dmitry_Zvezhinsky
Sat Sep 27, 2014 12:29 pm
COPY_CONFIG_FILE

Last post by Kayahan « Fri Sep 26, 2014 6:02 pm
Replies: 4
by Kayahan » Thu Sep 25, 2014 12:57 am

4 Replies

23793 Views

Last post by Kayahan
Fri Sep 26, 2014 6:02 pm
Pseudopotential errors

Last post by varelse « Sat Sep 20, 2014 9:26 pm
Replies: 4
by varelse » Tue Sep 16, 2014 5:04 pm

4 Replies

24234 Views

Last post by varelse
Sat Sep 20, 2014 9:26 pm
CASINO pseudopotential bases in DFT

Last post by Mike Towler « Thu Aug 14, 2014 6:50 am
Replies: 6
by varelse » Sat Aug 02, 2014 8:20 pm

6 Replies

30246 Views

Last post by Mike Towler
Thu Aug 14, 2014 6:50 am
how to update slater matrix and how to find the determinate

Last post by Mike Towler « Thu Aug 14, 2014 6:18 am
Replies: 1
by Navneet_Singh » Tue Aug 05, 2014 10:58 am

1 Replies

15535 Views

Last post by Mike Towler
Thu Aug 14, 2014 6:18 am
Systematic errors due to pseudopotentials

Last post by Dario_Alfe « Mon May 26, 2014 9:32 am
Replies: 3
by Philip_Hoggan » Fri May 23, 2014 12:18 pm

3 Replies

22807 Views

Last post by Dario_Alfe
Mon May 26, 2014 9:32 am
Error: compute_multiplcities

Last post by Mike Towler « Sun May 18, 2014 5:06 pm
Replies: 5
by varelse » Thu May 15, 2014 10:46 pm

5 Replies

28520 Views

Last post by Mike Towler
Sun May 18, 2014 5:06 pm
Writing wave functions "by hand"

Last post by Dmitry_Zvezhinsky « Sun May 18, 2014 7:09 am
Replies: 2
by Dmitry_Zvezhinsky » Sat May 17, 2014 6:27 pm

2 Replies

20316 Views

Last post by Dmitry_Zvezhinsky
Sun May 18, 2014 7:09 am
calculate the condensate fraction of excitons

Last post by braulio « Fri May 16, 2014 2:07 pm
Replies: 3
by braulio » Thu May 15, 2014 6:39 am

3 Replies

22738 Views

Last post by braulio
Fri May 16, 2014 2:07 pm
finite size corrections in 2D

Last post by Mike Towler « Sun May 11, 2014 8:24 am
Replies: 6
by Dario_Alfe » Tue May 06, 2014 2:52 pm

6 Replies

32593 Views

Last post by Mike Towler
Sun May 11, 2014 8:24 am
CHECK_NN, CHECK_KE

Last post by Mike Towler « Tue May 06, 2014 7:42 pm
Replies: 10
by varelse » Tue Mar 11, 2014 9:13 am
1

2
10 Replies

60019 Views

Last post by Mike Towler
Tue May 06, 2014 7:42 pm
Compiling CASINO in Windows 7

Last post by Mike Towler « Mon Apr 28, 2014 11:16 pm
Replies: 25
by Amir_Shamkhali » Thu Mar 20, 2014 12:02 pm
1

2

3
25 Replies

132197 Views

Last post by Mike Towler
Mon Apr 28, 2014 11:16 pm
NCORE parameter

Last post by Mike Towler « Mon Apr 21, 2014 12:16 pm
Replies: 9
by Kayahan » Thu Apr 17, 2014 2:04 am

9 Replies

47194 Views

Last post by Mike Towler
Mon Apr 21, 2014 12:16 pm
Transferring a simulation to a different machine

Last post by Mike Towler « Tue Mar 25, 2014 10:32 am
Replies: 2
by Philip_Hoggan » Fri Mar 21, 2014 5:05 pm

2 Replies

22361 Views

Last post by Mike Towler
Tue Mar 25, 2014 10:32 am
CASINO in a dielectric medium

Last post by Neil Drummond « Tue Mar 11, 2014 10:48 pm
Replies: 1
by Braulio_Brito » Wed Mar 05, 2014 2:54 pm

1 Replies

14861 Views

Last post by Neil Drummond
Tue Mar 11, 2014 10:48 pm
VMC energies explode

Last post by Mike Towler « Tue Mar 04, 2014 9:38 pm
Replies: 5
by Christopher_Eames » Tue Mar 04, 2014 4:22 pm

5 Replies

31540 Views

Last post by Mike Towler
Tue Mar 04, 2014 9:38 pm
Charge density for finite molecules

Last post by Yasmine_AlHamdani « Fri Feb 28, 2014 10:22 am
Replies: 4
by Yasmine_AlHamdani » Fri Feb 21, 2014 5:20 pm

4 Replies

28004 Views

Last post by Yasmine_AlHamdani
Fri Feb 28, 2014 10:22 am
Error reading file with the skip routine

Last post by Mike Towler « Tue Feb 25, 2014 3:43 pm
Replies: 3
by Christopher_Eames » Tue Feb 25, 2014 1:06 pm

3 Replies

22866 Views

Last post by Mike Towler
Tue Feb 25, 2014 3:43 pm
Long equilibration

Last post by varelse « Thu Feb 20, 2014 11:41 am
Replies: 16
by varelse » Thu Feb 06, 2014 6:58 pm
1

2
16 Replies

79618 Views

Last post by varelse
Thu Feb 20, 2014 11:41 am
Installation problems

Last post by varelse « Thu Feb 06, 2014 7:01 pm
Replies: 6
by varelse » Tue Feb 04, 2014 12:54 am

6 Replies

32148 Views

Last post by varelse
Thu Feb 06, 2014 7:01 pm
complex_wf=T

Last post by Mike Towler « Mon Feb 03, 2014 11:41 pm
Replies: 6
by Dario_Alfe » Thu Jan 30, 2014 10:53 am

6 Replies

35796 Views

Last post by Mike Towler
Mon Feb 03, 2014 11:41 pm
New vs. old keywords

Last post by Mike Towler « Wed Jan 29, 2014 2:29 pm
Replies: 7
by Mike Towler » Wed Jan 22, 2014 4:38 pm

7 Replies

40278 Views

Last post by Mike Towler
Wed Jan 29, 2014 2:29 pm
Low lying states in a transition metal oxide

Last post by Mike Towler « Tue Jan 28, 2014 1:01 pm
Replies: 10
by Christopher_Eames » Mon Jan 06, 2014 1:35 pm
1

2
10 Replies

69827 Views

Last post by Mike Towler
Tue Jan 28, 2014 1:01 pm
Zero-timestep extrapolation

Last post by Dario_Alfe « Tue Jan 14, 2014 1:45 pm
Replies: 3
by varelse » Tue Jan 14, 2014 12:49 pm

3 Replies

20477 Views

Last post by Dario_Alfe
Tue Jan 14, 2014 1:45 pm
About gaussian ang g functions

Last post by Mike Towler « Mon Jan 13, 2014 11:50 pm
Replies: 3
by Marc Segovia » Wed Jan 08, 2014 2:04 pm

3 Replies

24616 Views

Last post by Mike Towler
Mon Jan 13, 2014 11:50 pm
gaussiantoqmc test

Last post by Mike Towler « Fri Jan 03, 2014 7:05 pm
Replies: 6
by Bruno_Cramer » Sat Dec 28, 2013 8:02 pm

6 Replies

36980 Views

Last post by Mike Towler
Fri Jan 03, 2014 7:05 pm
Multiconfigurational trial wave functions from GAMESS-US

Last post by Mike Towler « Sat Nov 30, 2013 2:20 am
Replies: 8
by Andrew Powell » Fri Nov 22, 2013 10:37 pm

8 Replies

42366 Views

Last post by Mike Towler
Sat Nov 30, 2013 2:20 am
high vmc_ave_period and correlation less than 1

Last post by Neil Drummond « Fri Nov 29, 2013 3:53 pm
Replies: 1
by varelse » Thu Nov 21, 2013 1:26 pm

1 Replies

13836 Views

Last post by Neil Drummond
Fri Nov 29, 2013 3:53 pm

New Topic

171 topics

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