MOLCAS manual:
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2. Installation
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1.8 Disclaimer
II. Installation Guide
Subsections
2. Installation
2.1 Prerequisites
2.1.1 Prerequisite hardware
2.1.2 Prerequisite software
2.1.3 Preparing the installation
2.1.4 Installation of Molcas and OpenMolcas
2.2 Alternative versions of Molcas
2.3 Advanced configuration of Molcas
2.3.1 Configuring
MOLCAS
2.3.1.1 Fetching extra programs
2.3.1.2 Advanced configuration with the configure script
2.3.2 Building
MOLCAS
2.3.2.1 Verifying the
MOLCAS
installation
2.4 Parallel Installation
2.4.1 Supported MPI implementations
2.4.2 Using an external Global Arrays installation (optional step)
2.4.3 General overview of the procedure with the configure script (alternative 1)
2.4.4 General overview of the procedure with cmake (alternative 2)
2.4.5 Running
MOLCAS
in parallel
2.5 Installation of CheMPS2–
MOLCAS
interface for DMRG calculations
3. Maintaining the package
3.1 Tailoring
3.1.1 Dynamic memory
3.1.2 Disk usage
3.1.3 Improving CPU performance
3.1.4 Customizing handling of files
3.1.5 Improving I/O performance
3.1.6 Local modifications
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2. Installation
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manual
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1.8 Disclaimer
