Search found 11 matches

by tamal_goswami
14 Aug 2015, 08:47
Forum: Running Dalton
Topic: FROZEN CORE CALCULATION IN DFT
Replies: 2
Views: 5339

Re: FROZEN CORE CALCULATION IN DFT

Respected Sir,

Thank you for your kind reply. I shall surely follow your advice.

Thanking you,

Tamal
by tamal_goswami
11 Aug 2015, 18:50
Forum: Running Dalton
Topic: FROZEN CORE CALCULATION IN DFT
Replies: 2
Views: 5339

FROZEN CORE CALCULATION IN DFT

Dear users,

I want to calculate response properties using platinum atoms with DFT. Hence, I want the core orbitals of the Pt atoms to be frozen.
Any help in this regard will be appreciated.

Sincerely,
Tamal
by tamal_goswami
07 May 2015, 13:55
Forum: Running Dalton
Topic: DALTON.INP file not found
Replies: 4
Views: 5396

Re: DALTON.INP file not found

Dear Sir,

Thanks for your kind suggestion. Now I can run dalton smoothly.'

Sincerely,

Tamal
by tamal_goswami
07 May 2015, 06:33
Forum: Running Dalton
Topic: DALTON.INP file not found
Replies: 4
Views: 5396

Re: DALTON.INP file not found

Dear Sir, Sorry for the insufficient information I provided. I have installed dalton and the dalton.x executable is formed in the build directory. Then I have copied the dalton.x executable file from the build directory to the main DALTON-Source directory. Then I am trying to run the b3lyp.dal file ...
by tamal_goswami
06 May 2015, 17:07
Forum: Running Dalton
Topic: DALTON.INP file not found
Replies: 4
Views: 5396

DALTON.INP file not found

Dear all,

I have installed Dalton correctly, but while running the program it terminates with the error command:

DALTON.INP file not found.

Please help regarding this error for a smooth running of the program.

Thanks in advance,

Tamal
by tamal_goswami
01 Mar 2015, 12:42
Forum: Installing Dalton
Topic: Dalton 2015 installation in cygwin trouble
Replies: 1
Views: 6494

Dalton 2015 installation in cygwin trouble

Dear all, I am trying to install Dalton 2015 in cygwin. I am using the setup file for installation. While I am giving the make command I am facing the following error: lib/libgen1int_interface.a(gen1int_shell.F90.o):gen1int_shell.F90:(.text+0xe20f): more undefined references to `mpi_bcast_' follow c...
by tamal_goswami
01 Feb 2014, 05:41
Forum: Running Dalton
Topic: Spin orbit coupling constant
Replies: 8
Views: 11630

Re: Spin orbit coupling constant

Dear Olav,

Thank you very much for your reply.

Tamal
by tamal_goswami
30 Jan 2014, 16:24
Forum: Running Dalton
Topic: Spin orbit coupling constant
Replies: 8
Views: 11630

Re: Spin orbit coupling constant

Hi,

I need to calculate SOC constant for a transition metal complex with a quartet ground state. Can it be done in Dalton using DFT? Any help will be appreciated. Thanks in advance.

Tamal
by tamal_goswami
13 Nov 2013, 06:29
Forum: Running Dalton
Topic: One-, Two- and Three-photon absorption calculation
Replies: 4
Views: 8245

memory problem

Hi, on running a Dalton program in my 64-bit ubuntu workstation, the following error occurs: DALTON: default work memory size used. Work memory size (LMWORK+2): 1310000002 = 9.760 gigabytes; node 0 0 : ALLOCATE command failed to allocate the requested memory Reduce the memory demands and be welcome ...
by tamal_goswami
11 Nov 2013, 12:08
Forum: Running Dalton
Topic: One-, Two- and Three-photon absorption calculation
Replies: 4
Views: 8245

Re: One-, Two- and Three-photon absorption calculation

Sir,

Thank you very much for your reply. Hope I shall get help if I get stuck anywhere in future.

Sincerely,
Tamal
by tamal_goswami
11 Nov 2013, 06:55
Forum: Running Dalton
Topic: One-, Two- and Three-photon absorption calculation
Replies: 4
Views: 8245

One-, Two- and Three-photon absorption calculation

Hi,

I am new to Dalton. I want to calculate one-photon, two-photon and three-photon absorption in Dalton 2011. How to make the input so that I can get the information regarding the excitation and the absorption wave-lengths. Also how to calculate the emissions?

Thanks in advance.

Tamal.