Search found 2 matches

by Rusakur
16 Dec 2013, 02:15
Forum: Installing Dalton
Topic: Problem with int64
Replies: 2
Views: 6126

Problem with int64

There is some problem during compilation in parallel mod with option --int64 and gcc4.5-gcc4.7. Kirk Peterson has already written about this problem: [ 9%] Building C object CMakeFiles/dalton.dir/DALTON/dft/general.c.o /home/kipeters/Dalton2013/DALTON/dft/general.c:626:1: error: conflicting types fo...
by Rusakur
21 Nov 2013, 08:50
Forum: Bug reports
Topic: Basis set label problem
Replies: 2
Views: 9231

Basis set label problem

At the geometry optimization the following error occurs: the name of basis set is transformed into the capital letters. Input: Content of the .dal input file ---------------------------------- **DALTON INPUT .PRESORT .OPTIMIZE *MOLBAS .SYMTHR 1D-15 **INTEGRALS **WAVE FUNCTIONS .DFT PBE0 *END OF INPU...